1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide

C25H31Cl2FN2O2 — CID 58998979

IUPAC1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(-c2cc(F)c(Cl)cc2Cl)n1CC1CCCCC1
InChIInChI=1S/C25H31Cl2FN2O2/c1-15-17(25(32)29-22-9-5-6-10-24(22)31)12-23(18-11-21(28)20(27)13-19(18)26)30(15)14-16-7-3-2-4-8-16/h11-13,16,22,24,31H,2-10,14H2,1H3,(H,29,32)/t22-,24-/m0/s1
InChIKeyBXEIQPYULVFDQZ-UPVQGACJSA-N
MW481.44 g/mol
LogP6.52
Rot. Bonds5

About 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide

1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide (PubChem CID 58998979) has the molecular formula C25H31Cl2FN2O2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide
PubChem CID58998979
Molecular FormulaC25H31Cl2FN2O2
Molecular Weight481.44 g/mol
Exact Mass480.17
IUPAC Name1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(-c2cc(F)c(Cl)cc2Cl)n1CC1CCCCC1
InChIInChI=1S/C25H31Cl2FN2O2/c1-15-17(25(32)29-22-9-5-6-10-24(22)31)12-23(18-11-21(28)20(27)13-19(18)26)30(15)14-16-7-3-2-4-8-16/h11-13,16,22,24,31H,2-10,14H2,1H3,(H,29,32)/t22-,24-/m0/s1
InChIKeyBXEIQPYULVFDQZ-UPVQGACJSA-N
XLogP6.52
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-chloro-2-fluoro-5-methylphenyl)-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998986
1-(cyclohexylmethyl)-5-(2,5-difluorophenyl)-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylpyrrole-3-carboxamide
CID 58999025
1-(cyclohexylmethyl)-5-(2,5-difluorophenyl)-N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-methylpyrrole-3-carboxamide
CID 58999035
5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
CID 11669950
N-cyclohexyl-1-(cyclohexylmethyl)-5-(5-fluoro-2-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 58999057
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-hydroxycyclohexyl)methyl]-2-methylpyrrole-3-carboxamide
CID 58999142
5-(4-chloro-2-methylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 142919716
N-cyclohexyl-1-(cyclopropylmethyl)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998959
N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 11612423
N-[(1S,2R)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97224104
N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97224102
1-(cyclohexylmethyl)-2-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-5-methyl-2,3-dihydropyrrole-4-carboxamide
CID 70948795

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide (CID 58998979) is 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(-c2cc(F)c(Cl)cc2Cl)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is BXEIQPYULVFDQZ-UPVQGACJSA-N. The full InChI is InChI=1S/C25H31Cl2FN2O2/c1-15-17(25(32)29-22-9-5-6-10-24(22)31)12-23(18-11-21(28)20(27)13-19(18)26)30(15)14-16-7-3-2-4-8-16/h11-13,16,22,24,31H,2-10,14H2,1H3,(H,29,32)/t22-,24-/m0/s1.
What are the key properties of 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide?
1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 481.44 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58998979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).