4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide

C24H29N5O — CID 66674351

IUPAC4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C24H29N5O/c25-16-18-11-13-20(14-12-18)24(30)26-21(15-17-7-3-1-4-8-17)23-27-22(28-29-23)19-9-5-2-6-10-19/h1-10,18,20-21H,11-16,25H2,(H,26,30)(H,27,28,29)/t18?,20?,21-/m0/s1
InChIKeyWATXLIITIVMJEL-MNLRITNHSA-N
MW403.53 g/mol
LogP3.64
Rot. Bonds7

About 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 66674351) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID66674351
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C24H29N5O/c25-16-18-11-13-20(14-12-18)24(30)26-21(15-17-7-3-1-4-8-17)23-27-22(28-29-23)19-9-5-2-6-10-19/h1-10,18,20-21H,11-16,25H2,(H,26,30)(H,27,28,29)/t18?,20?,21-/m0/s1
InChIKeyWATXLIITIVMJEL-MNLRITNHSA-N
XLogP3.64
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[1,1'-Biphenyl]-4-carboxamide, N-(cyclopropylmethyl)-2'-methyl-5'-(3-methyl-1H-1,2,4-triazol-5-yl)-
CID 25093473
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,4-triazol-3-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895844
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
CID 44564930
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 9808447
N-benzyl-3-phenyl-3-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2984275
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 44280767
(R)-3-amino-4-(2,5-difluorophenyl)-1-(3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431212
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-(2,4-difluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431213
(R)-3-amino-1-(2-phenyl-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44444352
N~1~-{2-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]ethyl}-1-cyclohexanecarboxamide
CID 53090232
(2S,4R)-4-fluoro-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139877
2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 4539323

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide (CID 66674351) is 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is WATXLIITIVMJEL-MNLRITNHSA-N. The full InChI is InChI=1S/C24H29N5O/c25-16-18-11-13-20(14-12-18)24(30)26-21(15-17-7-3-1-4-8-17)23-27-22(28-29-23)19-9-5-2-6-10-19/h1-10,18,20-21H,11-16,25H2,(H,26,30)(H,27,28,29)/t18?,20?,21-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66674351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).