N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide

C28H43N5O — CID 44564930

IUPACN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCCC2)c2ccccc2)CC1
InChIInChI=1S/C28H43N5O/c1-20(2)27-31-30-22(4)33(27)25-15-17-32(18-16-25)21(3)19-26(23-11-7-5-8-12-23)29-28(34)24-13-9-6-10-14-24/h5,7-8,11-12,20-21,24-26H,6,9-10,13-19H2,1-4H3,(H,29,34)/t21?,26-/m0/s1
InChIKeyQKLFGMIJZHWNQN-UQTORGHUSA-N
MW465.69 g/mol
LogP5.56
Rot. Bonds8

About N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide

N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide (PubChem CID 44564930) has the molecular formula C28H43N5O and a molecular weight of 465.69 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide
PubChem CID44564930
Molecular FormulaC28H43N5O
Molecular Weight465.69 g/mol
Exact Mass465.35
IUPAC NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCCC2)c2ccccc2)CC1
InChIInChI=1S/C28H43N5O/c1-20(2)27-31-30-22(4)33(27)25-15-17-32(18-16-25)21(3)19-26(23-11-7-5-8-12-23)29-28(34)24-13-9-6-10-14-24/h5,7-8,11-12,20-21,24-26H,6,9-10,13-19H2,1-4H3,(H,29,34)/t21?,26-/m0/s1
InChIKeyQKLFGMIJZHWNQN-UQTORGHUSA-N
XLogP5.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3H)maraviroc
CID 3002977
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide
CID 483407
Celsentri (Maraviroc)
CID 22570509
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]butan-1-one hydrochloride
CID 9843297
(1R)-1-(3,4-difluorobenzyl)-3-(3-ethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropylamine hydrochloride
CID 10132535
(1R)-1-(3,4-difluorobenzyl)-3-oxo-3-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]propylamine hydrochloride
CID 10157141
7-[(3R)-3-Amino-4-(2,5-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 10222794
N-[(1S)-3-[3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclobutanecarboxamide
CID 473665
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(8R)-8-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]butan-1-one
CID 23646441
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclopentanecarboxamide
CID 11988311
(3R)-3-amino-1-[(8R)-8-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 24776938
4,4-difluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
CID 44565037

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide (CID 44564930) is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide?
The InChIKey is QKLFGMIJZHWNQN-UQTORGHUSA-N. The full InChI is InChI=1S/C28H43N5O/c1-20(2)27-31-30-22(4)33(27)25-15-17-32(18-16-25)21(3)19-26(23-11-7-5-8-12-23)29-28(34)24-13-9-6-10-14-24/h5,7-8,11-12,20-21,24-26H,6,9-10,13-19H2,1-4H3,(H,29,34)/t21?,26-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide?
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide has a molecular weight of 465.69 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexanecarboxamide is sourced from PubChem (CID 44564930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).