N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide

C20H18FN3O2 — CID 155947647

IUPACN-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)C[C@H](NC(=O)c1c[nH]cc1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H18FN3O2/c21-15-8-6-13(7-9-15)16-11-23-12-17(16)20(26)24-18(10-19(22)25)14-4-2-1-3-5-14/h1-9,11-12,18,23H,10H2,(H2,22,25)(H,24,26)/t18-/m0/s1
InChIKeyQHIKUFOUWGTZHY-SFHVURJKSA-N
MW351.38 g/mol
LogP3.17
Rot. Bonds6

About N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide

N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide (PubChem CID 155947647) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide
PubChem CID155947647
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC NameN-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide
SMILESNC(=O)C[C@H](NC(=O)c1c[nH]cc1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H18FN3O2/c21-15-8-6-13(7-9-15)16-11-23-12-17(16)20(26)24-18(10-19(22)25)14-4-2-1-3-5-14/h1-9,11-12,18,23H,10H2,(H2,22,25)(H,24,26)/t18-/m0/s1
InChIKeyQHIKUFOUWGTZHY-SFHVURJKSA-N
XLogP3.17
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluoro-1-methylindole-3-carboxamide
CID 154861063
4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide
CID 11237114
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
N-(2-amino-1-cyclopropylethyl)-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide;hydrochloride
CID 119616534
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
4-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184399
3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid
CID 16771773
2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 3315693
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2,4-difluorophenyl)-1H-pyrazole-4-carboxamide
CID 171540184
(2R)-4-methyl-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]pentanoic acid
CID 119363334
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide (CID 155947647) is N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide is NC(=O)C[C@H](NC(=O)c1c[nH]cc1-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is QHIKUFOUWGTZHY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-15-8-6-13(7-9-15)16-11-23-12-17(16)20(26)24-18(10-19(22)25)14-4-2-1-3-5-14/h1-9,11-12,18,23H,10H2,(H2,22,25)(H,24,26)/t18-/m0/s1.
What are the key properties of N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide?
N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 155947647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).