(2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C25H26FN3O3 — CID 167188716

IUPAC(2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)c2cnco2)c2ccccc2)cc1
InChIInChI=1S/C25H26FN3O3/c1-16(2)17-8-10-19(11-9-17)23(18-6-4-3-5-7-18)28-24(30)21-12-20(26)14-29(21)25(31)22-13-27-15-32-22/h3-11,13,15-16,20-21,23H,12,14H2,1-2H3,(H,28,30)/t20-,21+,23+/m1/s1
InChIKeyZCDNPGQTHZDQPY-GIWBLDEGSA-N
MW435.50 g/mol
LogP4.26
Rot. Bonds6

About (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188716) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188716
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)c2cnco2)c2ccccc2)cc1
InChIInChI=1S/C25H26FN3O3/c1-16(2)17-8-10-19(11-9-17)23(18-6-4-3-5-7-18)28-24(30)21-12-20(26)14-29(21)25(31)22-13-27-15-32-22/h3-11,13,15-16,20-21,23H,12,14H2,1-2H3,(H,28,30)/t20-,21+,23+/m1/s1
InChIKeyZCDNPGQTHZDQPY-GIWBLDEGSA-N
XLogP4.26
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138400
(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139086
US10793528, Example SC_5012
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[3-[4-(1,3-Oxazole-5-carbonyl)piperazin-1-yl]azetidin-1-yl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188716) is (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)c2cnco2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZCDNPGQTHZDQPY-GIWBLDEGSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16(2)17-8-10-19(11-9-17)23(18-6-4-3-5-7-18)28-24(30)21-12-20(26)14-29(21)25(31)22-13-27-15-32-22/h3-11,13,15-16,20-21,23H,12,14H2,1-2H3,(H,28,30)/t20-,21+,23+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(1,3-oxazole-5-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).