N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane

C76H75F15N10O3 — CID 161155562

IUPACN-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane
SMILESC=CCCN(Cc1ccccc1)C(=O)c1ccc(C(F)(F)F)nc1.C=CCCNCc1ccccc1.FC(F)(F)c1ccc(C23CC2CCN3)cn1.FC(F)(F)c1ccc(C23CC2CCN3Cc2ccccc2)cn1.FC(F)(F)c1ccc([C@@]23C[C@@H]2CCN3)cn1.O=C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H17F3N2O.C18H17F3N2.2C11H11F3N2.C11H15N.C7H4F3NO2/c1-2-3-11-23(13-14-7-5-4-6-8-14)17(24)15-9-10-16(22-12-15)18(19,20)21;19-18(20,21)16-7-6-15(11-22-16)17-10-14(17)8-9-23(17)12-13-4-2-1-3-5-13;2*12-11(13,14)9-2-1-8(6-15-9)10-5-7(10)3-4-16-10;1-2-3-9-12-10-11-7-5-4-6-8-11;8-7(9,10)5-2-1-4(3-11-5)6(12)13/h2,4-10,12H,1,3,11,13H2;1-7,11,14H,8-10,12H2;2*1-2,6-7,16H,3-5H2;2,4-8,12H,1,3,9-10H2;1-3H,(H,12,13)/t;;7-,10+;;;/m..0.../s1
InChIKeyUPGCDRPLFAHXEQ-XMYRYSMWSA-N
MW1461.47 g/mol
LogP17.31
Rot. Bonds17

About N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane

N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane (PubChem CID 161155562) has the molecular formula C76H75F15N10O3 and a molecular weight of 1461.47 g/mol. Its IUPAC name is N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound NameN-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane
PubChem CID161155562
Molecular FormulaC76H75F15N10O3
Molecular Weight1461.47 g/mol
Exact Mass1460.58
IUPAC NameN-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane
SMILESC=CCCN(Cc1ccccc1)C(=O)c1ccc(C(F)(F)F)nc1.C=CCCNCc1ccccc1.FC(F)(F)c1ccc(C23CC2CCN3)cn1.FC(F)(F)c1ccc(C23CC2CCN3Cc2ccccc2)cn1.FC(F)(F)c1ccc([C@@]23C[C@@H]2CCN3)cn1.O=C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H17F3N2O.C18H17F3N2.2C11H11F3N2.C11H15N.C7H4F3NO2/c1-2-3-11-23(13-14-7-5-4-6-8-14)17(24)15-9-10-16(22-12-15)18(19,20)21;19-18(20,21)16-7-6-15(11-22-16)17-10-14(17)8-9-23(17)12-13-4-2-1-3-5-13;2*12-11(13,14)9-2-1-8(6-15-9)10-5-7(10)3-4-16-10;1-2-3-9-12-10-11-7-5-4-6-8-11;8-7(9,10)5-2-1-4(3-11-5)6(12)13/h2,4-10,12H,1,3,11,13H2;1-7,11,14H,8-10,12H2;2*1-2,6-7,16H,3-5H2;2,4-8,12H,1,3,9-10H2;1-3H,(H,12,13)/t;;7-,10+;;;/m..0.../s1
InChIKeyUPGCDRPLFAHXEQ-XMYRYSMWSA-N
XLogP17.31
TPSA161.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.47
LogP ≤ 517.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 157179564
6-(1,1-difluoroethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]pyridine-3-carboxamide;6-(1,1-difluoroethyl)pyridine-3-carboxylic acid;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
CID 158271154
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;6-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride
CID 158867208
methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 160143667
tert-butyl (2S,4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 160143669
2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
CID 160665280
6-(1,1-difluoroethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]pyridine-3-carboxamide;6-(1,1-difluoroethyl)pyridine-3-carboxylic acid;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
CID 161474001
methyl 5-formylpyridine-2-carboxylate;methyl 5-[[3-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylate;5-[[3-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-2-carboxylic acid;2,2,2-trifluoro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 165035518
methyl 6-formylpyridine-3-carboxylate;methyl 6-[[3-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-3-carboxylate;6-[[3-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]pyridine-3-carboxylic acid;2,2,2-trifluoro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 165073859
4-[[2-Fluoro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile;4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167538547
4-[(2,6-Difluoro-4-methylphenyl)methyl]piperidine-4-carbonitrile;4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;2-pyridin-4-ylpyridine-3-carboxylic acid;hydrochloride
CID 167542608

Frequently Asked Questions

What is the IUPAC name of N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane?
The IUPAC name of N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane (CID 161155562) is N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane is C=CCCN(Cc1ccccc1)C(=O)c1ccc(C(F)(F)F)nc1.C=CCCNCc1ccccc1.FC(F)(F)c1ccc(C23CC2CCN3)cn1.FC(F)(F)c1ccc(C23CC2CCN3Cc2ccccc2)cn1.FC(F)(F)c1ccc([C@@]23C[C@@H]2CCN3)cn1.O=C(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane?
The InChIKey is UPGCDRPLFAHXEQ-XMYRYSMWSA-N. The full InChI is InChI=1S/C18H17F3N2O.C18H17F3N2.2C11H11F3N2.C11H15N.C7H4F3NO2/c1-2-3-11-23(13-14-7-5-4-6-8-14)17(24)15-9-10-16(22-12-15)18(19,20)21;19-18(20,21)16-7-6-15(11-22-16)17-10-14(17)8-9-23(17)12-13-4-2-1-3-5-13;2*12-11(13,14)9-2-1-8(6-15-9)10-5-7(10)3-4-16-10;1-2-3-9-12-10-11-7-5-4-6-8-11;8-7(9,10)5-2-1-4(3-11-5)6(12)13/h2,4-10,12H,1,3,11,13H2;1-7,11,14H,8-10,12H2;2*1-2,6-7,16H,3-5H2;2,4-8,12H,1,3,9-10H2;1-3H,(H,12,13)/t;;7-,10+;;;/m..0.../s1.
What are the key properties of N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane?
N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane has a molecular weight of 1461.47 g/mol, XLogP of 17.31, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 161155562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).