1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide

C16H16F3N3O2 — CID 95299042

IUPAC1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)C[C@H](c2ccccc2)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C16H16F3N3O2/c1-22-9-11(7-13(22)15(20)24)21-14(23)8-12(16(17,18)19)10-5-3-2-4-6-10/h2-7,9,12H,8H2,1H3,(H2,20,24)(H,21,23)/t12-/m1/s1
InChIKeyGKRGDCDMQSKWGP-GFCCVEGCSA-N
MW339.32 g/mol
LogP2.80
Rot. Bonds5

About 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide

1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide (PubChem CID 95299042) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide
PubChem CID95299042
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)C[C@H](c2ccccc2)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C16H16F3N3O2/c1-22-9-11(7-13(22)15(20)24)21-14(23)8-12(16(17,18)19)10-5-3-2-4-6-10/h2-7,9,12H,8H2,1H3,(H2,20,24)(H,21,23)/t12-/m1/s1
InChIKeyGKRGDCDMQSKWGP-GFCCVEGCSA-N
XLogP2.80
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide with MolForge

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide
CID 119523136
N-(1-methyl-6-oxo-3-pyridinyl)-3,3-diphenylpropanamide
CID 75461898
N-(1-amino-2,3-dimethylbutan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide;hydrochloride
CID 119607171
(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
CID 95294333
(3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide
CID 95569006
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
N-[2-(ethylaminomethyl)phenyl]-4,4,4-trifluoro-3-phenylbutanamide;hydrochloride
CID 119439753
N-(1-amino-2-cyclopropylpropan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide
CID 119574021
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
2-cyclopropyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 75472228
2-fluoro-5-[(4,4,4-trifluoro-3-phenylbutanoyl)sulfamoyl]benzamide
CID 71859517
N-[2-(aminomethyl)cyclopentyl]-4,4,4-trifluoro-3-phenylbutanamide;hydrochloride
CID 119602801

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide (CID 95299042) is 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)C[C@H](c2ccccc2)C(F)(F)F)cc1C(N)=O.
What is the InChIKey of 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide?
The InChIKey is GKRGDCDMQSKWGP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-22-9-11(7-13(22)15(20)24)21-14(23)8-12(16(17,18)19)10-5-3-2-4-6-10/h2-7,9,12H,8H2,1H3,(H2,20,24)(H,21,23)/t12-/m1/s1.
What are the key properties of 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide?
1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide has a molecular weight of 339.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 95299042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).