1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide

C22H22F2N2O — CID 7415422

IUPAC1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide
SMILESCc1cc(C)n(Cc2ccc(F)c(F)c2)c1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C22H22F2N2O/c1-14-11-15(2)26(13-17-9-10-19(23)20(24)12-17)21(14)22(27)25-16(3)18-7-5-4-6-8-18/h4-12,16H,13H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyBKIOLZHCPVXUPR-INIZCTEOSA-N
MW368.43 g/mol
LogP4.92
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide

1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide (PubChem CID 7415422) has the molecular formula C22H22F2N2O and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide
PubChem CID7415422
Molecular FormulaC22H22F2N2O
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide
SMILESCc1cc(C)n(Cc2ccc(F)c(F)c2)c1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C22H22F2N2O/c1-14-11-15(2)26(13-17-9-10-19(23)20(24)12-17)21(14)22(27)25-16(3)18-7-5-4-6-8-18/h4-12,16H,13H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyBKIOLZHCPVXUPR-INIZCTEOSA-N
XLogP4.92
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-N-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 46127402
4-acetyl-1-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(1-phenylethyl)pyrrole-2-carboxamide
CID 42810372
[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42792396
1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carboxylic acid
CID 84616609
1-[(2-fluorophenyl)methyl]-3,5-dimethyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 42789570
4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176771714
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
2-fluoro-4-methyl-N-(1-phenylethyl)benzamide
CID 79770350
4-chloro-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 26004040
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(1-phenylethyl)acetamide
CID 108794915
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide (CID 7415422) is 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide is Cc1cc(C)n(Cc2ccc(F)c(F)c2)c1C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide?
The InChIKey is BKIOLZHCPVXUPR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F2N2O/c1-14-11-15(2)26(13-17-9-10-19(23)20(24)12-17)21(14)22(27)25-16(3)18-7-5-4-6-8-18/h4-12,16H,13H2,1-3H3,(H,25,27)/t16-/m0/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide?
1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3,5-dimethyl-N-[(1S)-1-phenylethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 7415422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).