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

C25H37N5O — CID 44564929

IUPACN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopropanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CC2)c2ccccc2)CC1
InChIInChI=1S/C25H37N5O/c1-17(2)24-28-27-19(4)30(24)22-12-14-29(15-13-22)18(3)16-23(20-8-6-5-7-9-20)26-25(31)21-10-11-21/h5-9,17-18,21-23H,10-16H2,1-4H3,(H,26,31)/t18?,23-/m0/s1
InChIKeyQJNMZPAPGPGAOX-IMMUGOHXSA-N
MW423.61 g/mol
LogP4.39
Rot. Bonds8

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

N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopropanecarboxamide (PubChem CID 44564929) has the molecular formula C25H37N5O and a molecular weight of 423.61 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopropanecarboxamide
PubChem CID44564929
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopropanecarboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CC2)c2ccccc2)CC1
InChIInChI=1S/C25H37N5O/c1-17(2)24-28-27-19(4)30(24)22-12-14-29(15-13-22)18(3)16-23(20-8-6-5-7-9-20)26-25(31)21-10-11-21/h5-9,17-18,21-23H,10-16H2,1-4H3,(H,26,31)/t18?,23-/m0/s1
InChIKeyQJNMZPAPGPGAOX-IMMUGOHXSA-N
XLogP4.39
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(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
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclopentanecarboxamide
CID 11988311
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
CID 44564930
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
3,3-difluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 44565038
3,3-difluoro-N-((1S,3R)-3-(4-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44565080
N-[(1S)-3-[3-[3-(10-azidodecyl)-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 76335673
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
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]cyclopentanecarboxamide
CID 473690

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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 44564929) is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CC2)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]cyclopropanecarboxamide?
The InChIKey is QJNMZPAPGPGAOX-IMMUGOHXSA-N. The full InChI is InChI=1S/C25H37N5O/c1-17(2)24-28-27-19(4)30(24)22-12-14-29(15-13-22)18(3)16-23(20-8-6-5-7-9-20)26-25(31)21-10-11-21/h5-9,17-18,21-23H,10-16H2,1-4H3,(H,26,31)/t18?,23-/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]cyclopropanecarboxamide?
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclopropanecarboxamide has a molecular weight of 423.61 g/mol, XLogP of 4.39, 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]cyclopropanecarboxamide is sourced from PubChem (CID 44564929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).