N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide

C23H31ClN4O — CID 169413653

IUPACN-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide
SMILESCCCCc1nc(Cl)c(CN2CC[C@@H](c3ccccc3)[C@H](NC(=O)C3CC3)C2)[nH]1
InChIInChI=1S/C23H31ClN4O/c1-2-3-9-21-25-20(22(24)27-21)15-28-13-12-18(16-7-5-4-6-8-16)19(14-28)26-23(29)17-10-11-17/h4-8,17-19H,2-3,9-15H2,1H3,(H,25,27)(H,26,29)/t18-,19+/m0/s1
InChIKeyABRBFZLVTRHMPD-RBUKOAKNSA-N
MW414.98 g/mol
LogP4.29
Rot. Bonds8

About N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide

N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide (PubChem CID 169413653) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide
PubChem CID169413653
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC NameN-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide
SMILESCCCCc1nc(Cl)c(CN2CC[C@@H](c3ccccc3)[C@H](NC(=O)C3CC3)C2)[nH]1
InChIInChI=1S/C23H31ClN4O/c1-2-3-9-21-25-20(22(24)27-21)15-28-13-12-18(16-7-5-4-6-8-16)19(14-28)26-23(29)17-10-11-17/h4-8,17-19H,2-3,9-15H2,1H3,(H,25,27)(H,26,29)/t18-,19+/m0/s1
InChIKeyABRBFZLVTRHMPD-RBUKOAKNSA-N
XLogP4.29
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide
CID 169420372
4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperazine-2-carboxylic acid
CID 56874821
(3S)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99832420
2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 77089392
1-[(2R,3R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,3-dimethylpiperazin-1-yl]ethanone
CID 169419364
(3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 70780165
(2R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(trifluoromethyl)morpholine
CID 95502324
(1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118792438
N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 46967360
4-[(2-phenylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673133
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide
CID 124829531
N-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
CID 91921050

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide (CID 169413653) is N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide is CCCCc1nc(Cl)c(CN2CC[C@@H](c3ccccc3)[C@H](NC(=O)C3CC3)C2)[nH]1.
What is the InChIKey of N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide?
The InChIKey is ABRBFZLVTRHMPD-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-2-3-9-21-25-20(22(24)27-21)15-28-13-12-18(16-7-5-4-6-8-16)19(14-28)26-23(29)17-10-11-17/h4-8,17-19H,2-3,9-15H2,1H3,(H,25,27)(H,26,29)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide has a molecular weight of 414.98 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 169413653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).