N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide

C27H41FN6O — CID 153468950

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide
SMILES[H]/N=c1\n(C)ccn1CC1CC(C(=O)N[C@@H](C2CC2)C2CCC(F)C(C)C2)CC(n2ccnc2C)C1
InChIInChI=1S/C27H41FN6O/c1-17-12-21(6-7-24(17)28)25(20-4-5-20)31-26(35)22-13-19(16-33-11-10-32(3)27(33)29)14-23(15-22)34-9-8-30-18(34)2/h8-11,17,19-25,29H,4-7,12-16H2,1-3H3,(H,31,35)/b29-27+/t17?,19?,21?,22?,23?,24?,25-/m0/s1
InChIKeyOIBZAGCGASPKQU-SMVLFTAFSA-N
MW484.66 g/mol
LogP4.14
Rot. Bonds7

About N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide (PubChem CID 153468950) has the molecular formula C27H41FN6O and a molecular weight of 484.66 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide
PubChem CID153468950
Molecular FormulaC27H41FN6O
Molecular Weight484.66 g/mol
Exact Mass484.33
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide
SMILES[H]/N=c1\n(C)ccn1CC1CC(C(=O)N[C@@H](C2CC2)C2CCC(F)C(C)C2)CC(n2ccnc2C)C1
InChIInChI=1S/C27H41FN6O/c1-17-12-21(6-7-24(17)28)25(20-4-5-20)31-26(35)22-13-19(16-33-11-10-32(3)27(33)29)14-23(15-22)34-9-8-30-18(34)2/h8-11,17,19-25,29H,4-7,12-16H2,1-3H3,(H,31,35)/b29-27+/t17?,19?,21?,22?,23?,24?,25-/m0/s1
InChIKeyOIBZAGCGASPKQU-SMVLFTAFSA-N
XLogP4.14
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3r,5r,7r)-N-(2-(2-methyl-1H-imidazol-1-yl)ethyl)adamantane-1-carboxamide
CID 49621091
(4R,8R)-1-methyl-8-[(1-methylimidazol-2-yl)methylamino]-4-(4-methylpiperazine-1-carbonyl)azonan-2-one
CID 75411796
(4R,8R)-N-cyclopropyl-1-methyl-8-[(1-methylimidazol-2-yl)methylamino]-2-oxoazonane-4-carboxamide
CID 75411808
(4R,8R)-N,N-diethyl-1-methyl-8-[(1-methylimidazol-2-yl)methylamino]-2-oxoazonane-4-carboxamide
CID 75411825
3-acetamido-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyladamantane-1-carboxamide
CID 45872126
(2S)-3-cyclohexyl-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-2-methylpropanamide
CID 95627590
(2R,3R)-2-cyclopropyl-N-methyl-N-{[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methyl}piperidine-3-carboxamide
CID 138000209
6-(2-chloro-4-fluorocyclohexyl)-N-(1-cyclopropylpropyl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
CID 153453509
N-[cyclopropyl-(4-methylpiperidin-2-yl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide
CID 153453541
3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide
CID 153453626
N-(dicyclopropylmethyl)-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide
CID 153453637
N-(1-cyclohexylethyl)-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide
CID 153453683

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide (CID 153468950) is N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide is [H]/N=c1\n(C)ccn1CC1CC(C(=O)N[C@@H](C2CC2)C2CCC(F)C(C)C2)CC(n2ccnc2C)C1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide?
The InChIKey is OIBZAGCGASPKQU-SMVLFTAFSA-N. The full InChI is InChI=1S/C27H41FN6O/c1-17-12-21(6-7-24(17)28)25(20-4-5-20)31-26(35)22-13-19(16-33-11-10-32(3)27(33)29)14-23(15-22)34-9-8-30-18(34)2/h8-11,17,19-25,29H,4-7,12-16H2,1-3H3,(H,31,35)/b29-27+/t17?,19?,21?,22?,23?,24?,25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide has a molecular weight of 484.66 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylcyclohexyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 153468950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).