(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C33H34F8N2O — CID 161114173

IUPAC(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESC=CC[C@H](CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.C=CC[C@H](CNC)c1ccc(F)cc1
InChIInChI=1S/C21H18F7NO.C12H16FN/c1-3-4-14(13-5-7-18(22)8-6-13)12-29(2)19(30)15-9-16(20(23,24)25)11-17(10-15)21(26,27)28;1-3-4-11(9-14-2)10-5-7-12(13)8-6-10/h3,5-11,14H,1,4,12H2,2H3;3,5-8,11,14H,1,4,9H2,2H3/t14-;11-/m11/s1
InChIKeyUKCCFIPDSKHWMO-ITMPLDIFSA-N
MW626.63 g/mol
LogP9.00
Rot. Bonds11

About (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 161114173) has the molecular formula C33H34F8N2O and a molecular weight of 626.63 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID161114173
Molecular FormulaC33H34F8N2O
Molecular Weight626.63 g/mol
Exact Mass626.25
IUPAC Name(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESC=CC[C@H](CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.C=CC[C@H](CNC)c1ccc(F)cc1
InChIInChI=1S/C21H18F7NO.C12H16FN/c1-3-4-14(13-5-7-18(22)8-6-13)12-29(2)19(30)15-9-16(20(23,24)25)11-17(10-15)21(26,27)28;1-3-4-11(9-14-2)10-5-7-12(13)8-6-10/h3,5-11,14H,1,4,12H2,2H3;3,5-8,11,14H,1,4,9H2,2H3/t14-;11-/m11/s1
InChIKeyUKCCFIPDSKHWMO-ITMPLDIFSA-N
XLogP9.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 56976945
N-[(2S)-2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 174876495
2-(4-fluorophenyl)-N-methylpent-4-en-1-amine
CID 18354439
3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 143430793
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide
CID 87305174
acetic acid;N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide;prop-2-enoic acid
CID 145482338
3-(4-fluorophenyl)-4-(methylamino)butanal
CID 59011239
N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 69088178
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
CID 87305491
1-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 23661548
3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride
CID 86648314
3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 24989687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 161114173) is (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is C=CC[C@H](CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.C=CC[C@H](CNC)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is UKCCFIPDSKHWMO-ITMPLDIFSA-N. The full InChI is InChI=1S/C21H18F7NO.C12H16FN/c1-3-4-14(13-5-7-18(22)8-6-13)12-29(2)19(30)15-9-16(20(23,24)25)11-17(10-15)21(26,27)28;1-3-4-11(9-14-2)10-5-7-12(13)8-6-10/h3,5-11,14H,1,4,12H2,2H3;3,5-8,11,14H,1,4,9H2,2H3/t14-;11-/m11/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 626.63 g/mol, XLogP of 9.00, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 161114173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).