N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

C32H32FN3O2 — CID 25458672

IUPACN-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCc1cccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1
InChIInChI=1S/C32H32FN3O2/c1-22-9-8-14-27(21-22)36(32(38)29-20-19-28(35-29)23-10-4-2-5-11-23)30(24-15-17-25(33)18-16-24)31(37)34-26-12-6-3-7-13-26/h2,4-5,8-11,14-21,26,30,35H,3,6-7,12-13H2,1H3,(H,34,37)/t30-/m0/s1
InChIKeyKDHZIBNUUVLZSP-PMERELPUSA-N
MW509.63 g/mol
LogP6.97
Rot. Bonds7

About N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 25458672) has the molecular formula C32H32FN3O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID25458672
Molecular FormulaC32H32FN3O2
Molecular Weight509.63 g/mol
Exact Mass509.25
IUPAC NameN-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCc1cccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1
InChIInChI=1S/C32H32FN3O2/c1-22-9-8-14-27(21-22)36(32(38)29-20-19-28(35-29)23-10-4-2-5-11-23)30(24-15-17-25(33)18-16-24)31(37)34-26-12-6-3-7-13-26/h2,4-5,8-11,14-21,26,30,35H,3,6-7,12-13H2,1H3,(H,34,37)/t30-/m0/s1
InChIKeyKDHZIBNUUVLZSP-PMERELPUSA-N
XLogP6.97
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180649
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180640
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 25449859
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180658
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide
CID 3180667
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-5-phenyl-1H-pyrrole-2-carboxamide
CID 25458631
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-methoxy-N-(3-methylphenyl)propanamide
CID 7391259
N-[(1R)-2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 25448408
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142296
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3174474
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 3219206
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 98091073

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 25458672) is N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is Cc1cccc(N(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1.
What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is KDHZIBNUUVLZSP-PMERELPUSA-N. The full InChI is InChI=1S/C32H32FN3O2/c1-22-9-8-14-27(21-22)36(32(38)29-20-19-28(35-29)23-10-4-2-5-11-23)30(24-15-17-25(33)18-16-24)31(37)34-26-12-6-3-7-13-26/h2,4-5,8-11,14-21,26,30,35H,3,6-7,12-13H2,1H3,(H,34,37)/t30-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 25458672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).