N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

C31H29ClFN3O3 — CID 1142431

IUPACN-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C31H29ClFN3O3/c32-26-11-5-4-9-23(26)20-36(31(38)28-17-16-27(35-28)21-7-2-1-3-8-21)29(22-12-14-24(33)15-13-22)30(37)34-19-25-10-6-18-39-25/h1-5,7-9,11-17,25,29,35H,6,10,18-20H2,(H,34,37)/t25-,29-/m1/s1
InChIKeyYXDZDSAERXBACJ-VAVYLYDRSA-N
MW546.04 g/mol
LogP6.15
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 1142431) has the molecular formula C31H29ClFN3O3 and a molecular weight of 546.04 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID1142431
Molecular FormulaC31H29ClFN3O3
Molecular Weight546.04 g/mol
Exact Mass545.19
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C31H29ClFN3O3/c32-26-11-5-4-9-23(26)20-36(31(38)28-17-16-27(35-28)21-7-2-1-3-8-21)29(22-12-14-24(33)15-13-22)30(37)34-19-25-10-6-18-39-25/h1-5,7-9,11-17,25,29,35H,6,10,18-20H2,(H,34,37)/t25-,29-/m1/s1
InChIKeyYXDZDSAERXBACJ-VAVYLYDRSA-N
XLogP6.15
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 92534133
N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142427
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3174474
2,2,2-trifluoro-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N-phenylacetamide
CID 25318494
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180458
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133238029
4-amino-5-N-[(2-fluorophenyl)methyl]-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 93473463
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133237757
(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046992
2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3180865
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-5-phenyl-1H-pyrrole-2-carboxamide
CID 25458631
N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide
CID 133215130

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 1142431) is N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide is O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is YXDZDSAERXBACJ-VAVYLYDRSA-N. The full InChI is InChI=1S/C31H29ClFN3O3/c32-26-11-5-4-9-23(26)20-36(31(38)28-17-16-27(35-28)21-7-2-1-3-8-21)29(22-12-14-24(33)15-13-22)30(37)34-19-25-10-6-18-39-25/h1-5,7-9,11-17,25,29,35H,6,10,18-20H2,(H,34,37)/t25-,29-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 546.04 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 1142431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).