(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide

C29H31F5N4O3 — CID 165138555

IUPAC(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)CN1CCN(CC(F)(F)F)CC1=O
InChIInChI=1S/C29H31F5N4O3/c30-21-13-24(38(14-21)26(40)16-37-11-10-36(15-25(37)39)17-29(32,33)34)28(41)35-27(19-4-2-1-3-5-19)20-8-9-22(18-6-7-18)23(31)12-20/h1-5,8-9,12,18,21,24,27H,6-7,10-11,13-17H2,(H,35,41)/t21-,24+,27+/m1/s1
InChIKeyMYJANAFKDTWPLL-QURRFSBHSA-N
MW578.58 g/mol
LogP3.55
Rot. Bonds8

About (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138555) has the molecular formula C29H31F5N4O3 and a molecular weight of 578.58 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID165138555
Molecular FormulaC29H31F5N4O3
Molecular Weight578.58 g/mol
Exact Mass578.23
IUPAC Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)CN1CCN(CC(F)(F)F)CC1=O
InChIInChI=1S/C29H31F5N4O3/c30-21-13-24(38(14-21)26(40)16-37-11-10-36(15-25(37)39)17-29(32,33)34)28(41)35-27(19-4-2-1-3-5-19)20-8-9-22(18-6-7-18)23(31)12-20/h1-5,8-9,12,18,21,24,27H,6-7,10-11,13-17H2,(H,35,41)/t21-,24+,27+/m1/s1
InChIKeyMYJANAFKDTWPLL-QURRFSBHSA-N
XLogP3.55
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10127183
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
(1S)-1-Cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-YL]-2-oxoethanamine
CID 6102824
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288162
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288163
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 165138555) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)CN1CCN(CC(F)(F)F)CC1=O.
What is the InChIKey of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is MYJANAFKDTWPLL-QURRFSBHSA-N. The full InChI is InChI=1S/C29H31F5N4O3/c30-21-13-24(38(14-21)26(40)16-37-11-10-36(15-25(37)39)17-29(32,33)34)28(41)35-27(19-4-2-1-3-5-19)20-8-9-22(18-6-7-18)23(31)12-20/h1-5,8-9,12,18,21,24,27H,6-7,10-11,13-17H2,(H,35,41)/t21-,24+,27+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).