(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide

C27H35FN4O2 — CID 165139578

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CN2CCNCC2)c2ccccc2)cc1
InChIInChI=1S/C27H35FN4O2/c1-19(2)20-8-10-22(11-9-20)26(21-6-4-3-5-7-21)30-27(34)24-16-23(28)17-32(24)25(33)18-31-14-12-29-13-15-31/h3-11,19,23-24,26,29H,12-18H2,1-2H3,(H,30,34)/t23-,24+,26+/m1/s1
InChIKeyHAVCZJNNNNZBKY-USZFVNFHSA-N
MW466.60 g/mol
LogP2.86
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165139578) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165139578
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CN2CCNCC2)c2ccccc2)cc1
InChIInChI=1S/C27H35FN4O2/c1-19(2)20-8-10-22(11-9-20)26(21-6-4-3-5-7-21)30-27(34)24-16-23(28)17-32(24)25(33)18-31-14-12-29-13-15-31/h3-11,19,23-24,26,29H,12-18H2,1-2H3,(H,30,34)/t23-,24+,26+/m1/s1
InChIKeyHAVCZJNNNNZBKY-USZFVNFHSA-N
XLogP2.86
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide (CID 165139578) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CN2CCNCC2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is HAVCZJNNNNZBKY-USZFVNFHSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-19(2)20-8-10-22(11-9-20)26(21-6-4-3-5-7-21)30-27(34)24-16-23(28)17-32(24)25(33)18-31-14-12-29-13-15-31/h3-11,19,23-24,26,29H,12-18H2,1-2H3,(H,30,34)/t23-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).