1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide

C46H50F6N6O3 — CID 167550540

IUPAC1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide
SMILESNCC1(NCC(F)(F)F)CCCCC1.O=C(NCC1(NCC(F)(F)F)CCCCC1)c1ccc(C#Cc2ccncc2)cc1.O=C(O)c1ccc(C#Cc2ccncc2)cc1
InChIInChI=1S/C23H24F3N3O.C14H9NO2.C9H17F3N2/c24-23(25,26)17-29-22(12-2-1-3-13-22)16-28-21(30)20-8-6-18(7-9-20)4-5-19-10-14-27-15-11-19;16-14(17)13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12;10-9(11,12)7-14-8(6-13)4-2-1-3-5-8/h6-11,14-15,29H,1-3,12-13,16-17H2,(H,28,30);3-10H,(H,16,17);14H,1-7,13H2
InChIKeyCIRAJBBDMOYFCN-UHFFFAOYSA-N
MW848.93 g/mol
LogP8.05
Rot. Bonds9

About 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide

1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide (PubChem CID 167550540) has the molecular formula C46H50F6N6O3 and a molecular weight of 848.93 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide
PubChem CID167550540
Molecular FormulaC46H50F6N6O3
Molecular Weight848.93 g/mol
Exact Mass848.38
IUPAC Name1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide
SMILESNCC1(NCC(F)(F)F)CCCCC1.O=C(NCC1(NCC(F)(F)F)CCCCC1)c1ccc(C#Cc2ccncc2)cc1.O=C(O)c1ccc(C#Cc2ccncc2)cc1
InChIInChI=1S/C23H24F3N3O.C14H9NO2.C9H17F3N2/c24-23(25,26)17-29-22(12-2-1-3-13-22)16-28-21(30)20-8-6-18(7-9-20)4-5-19-10-14-27-15-11-19;16-14(17)13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12;10-9(11,12)7-14-8(6-13)4-2-1-3-5-8/h6-11,14-15,29H,1-3,12-13,16-17H2,(H,28,30);3-10H,(H,16,17);14H,1-7,13H2
InChIKeyCIRAJBBDMOYFCN-UHFFFAOYSA-N
XLogP8.05
TPSA142.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.93
LogP ≤ 58.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide with MolForge

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Related Compounds

4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[2-oxo-3-(4-pyridyl)propanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
CID 507671
Flufenamic acid 2,2'-bipyridine (2:1) co-crystal
CID 168341670
5-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]-2-fluorobenzoic acid
CID 11496587
4-[5-[2-[(3-Fluorophenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid
CID 11639170
(4'-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-[1,1'-biphenyl]-4-yl)(4-(pyridin-4-ylmethyl)piperazin-1-yl)methanone
CID 53301888
N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide
CID 59175860
4-[3,3-Difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]pyridin-4-yl]propyl]benzoic acid
CID 69241880
4-[3,3-Difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)pyridin-4-yl]propyl]benzoic acid
CID 69243633
4-[3-Fluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]propyl]benzoic acid
CID 69244110
4-[3-Fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
CID 69244531
4-[3-Fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 69244598
4-[3,3-Difluoro-3-[2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]propyl]benzoic acid
CID 69245602

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide?
The IUPAC name of 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide (CID 167550540) is 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide?
The canonical SMILES for 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide is NCC1(NCC(F)(F)F)CCCCC1.O=C(NCC1(NCC(F)(F)F)CCCCC1)c1ccc(C#Cc2ccncc2)cc1.O=C(O)c1ccc(C#Cc2ccncc2)cc1.
What is the InChIKey of 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide?
The InChIKey is CIRAJBBDMOYFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O.C14H9NO2.C9H17F3N2/c24-23(25,26)17-29-22(12-2-1-3-13-22)16-28-21(30)20-8-6-18(7-9-20)4-5-19-10-14-27-15-11-19;16-14(17)13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12;10-9(11,12)7-14-8(6-13)4-2-1-3-5-8/h6-11,14-15,29H,1-3,12-13,16-17H2,(H,28,30);3-10H,(H,16,17);14H,1-7,13H2.
What are the key properties of 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide?
1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide has a molecular weight of 848.93 g/mol, XLogP of 8.05, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 167550540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).