[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C31H35F5N4O4 — CID 165139759

IUPAC[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)COC(=O)N3CCN(CC(F)(F)F)CC3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C31H35F5N4O4/c1-30(9-10-30)23-8-7-21(15-24(23)33)27(20-5-3-2-4-6-20)37-28(42)25-16-22(32)17-40(25)26(41)18-44-29(43)39-13-11-38(12-14-39)19-31(34,35)36/h2-8,15,22,25,27H,9-14,16-19H2,1H3,(H,37,42)/t22-,25+,27+/m1/s1
InChIKeyQXWLZQRPGIISOV-PWMMPXSUSA-N
MW622.64 g/mol
LogP4.34
Rot. Bonds8

About [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (PubChem CID 165139759) has the molecular formula C31H35F5N4O4 and a molecular weight of 622.64 g/mol. Its IUPAC name is [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
PubChem CID165139759
Molecular FormulaC31H35F5N4O4
Molecular Weight622.64 g/mol
Exact Mass622.26
IUPAC Name[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)COC(=O)N3CCN(CC(F)(F)F)CC3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C31H35F5N4O4/c1-30(9-10-30)23-8-7-21(15-24(23)33)27(20-5-3-2-4-6-20)37-28(42)25-16-22(32)17-40(25)26(41)18-44-29(43)39-13-11-38(12-14-39)19-31(34,35)36/h2-8,15,22,25,27H,9-14,16-19H2,1H3,(H,37,42)/t22-,25+,27+/m1/s1
InChIKeyQXWLZQRPGIISOV-PWMMPXSUSA-N
XLogP4.34
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 165138399
[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
CID 165138408
[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate
CID 165138528
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
CID 165138529
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2-methoxyethyl)piperazine-1-carboxylate
CID 165138549
(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
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxopiperazin-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139011
(2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139026
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate
CID 165139276
[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate
CID 165139313
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[(5S)-2-oxo-1,3-oxazolidine-5-carbonyl]pyrrolidine-2-carboxamide
CID 165139373
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[(5R)-2-oxo-1,3-oxazolidine-5-carbonyl]pyrrolidine-2-carboxamide
CID 165139437

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (CID 165139759) is [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)COC(=O)N3CCN(CC(F)(F)F)CC3)c3ccccc3)cc2F)CC1.
What is the InChIKey of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The InChIKey is QXWLZQRPGIISOV-PWMMPXSUSA-N. The full InChI is InChI=1S/C31H35F5N4O4/c1-30(9-10-30)23-8-7-21(15-24(23)33)27(20-5-3-2-4-6-20)37-28(42)25-16-22(32)17-40(25)26(41)18-44-29(43)39-13-11-38(12-14-39)19-31(34,35)36/h2-8,15,22,25,27H,9-14,16-19H2,1H3,(H,37,42)/t22-,25+,27+/m1/s1.
What are the key properties of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate has a molecular weight of 622.64 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 165139759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).