(2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C29H29ClF2N2O2 — CID 165140029

IUPAC(2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-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)Cc2cc(F)ccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C29H29ClF2N2O2/c1-18(2)19-8-10-21(11-9-19)28(20-6-4-3-5-7-20)33-29(36)26-16-24(32)17-34(26)27(35)15-22-14-23(31)12-13-25(22)30/h3-14,18,24,26,28H,15-17H2,1-2H3,(H,33,36)/t24-,26+,28+/m1/s1
InChIKeyMUHKAOCEPMWHHT-XDIPAPSNSA-N
MW511.01 g/mol
LogP5.99
Rot. Bonds7

About (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140029) has the molecular formula C29H29ClF2N2O2 and a molecular weight of 511.01 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140029
Molecular FormulaC29H29ClF2N2O2
Molecular Weight511.01 g/mol
Exact Mass510.19
IUPAC Name(2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-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)Cc2cc(F)ccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C29H29ClF2N2O2/c1-18(2)19-8-10-21(11-9-19)28(20-6-4-3-5-7-20)33-29(36)26-16-24(32)17-34(26)27(35)15-22-14-23(31)12-13-25(22)30/h3-14,18,24,26,28H,15-17H2,1-2H3,(H,33,36)/t24-,26+,28+/m1/s1
InChIKeyMUHKAOCEPMWHHT-XDIPAPSNSA-N
XLogP5.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.01
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 25011732
1-Benzyl-N-{3-[4-(2,6-Dichlorophenyl)piperidin-1-Yl]propyl}-D-Prolinamide
CID 25001412
1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-3-carboxylic acid 2,5-dichloro-benzylamide
CID 448675
m-Chlorobenzylamide, 2
CID 44237081
N-(2-chlorophenethyl)-N-(pyrrolidin-3-yl)-4-((3-o-tolylpiperidin-1-yl)methyl)benzamide
CID 44433047
(S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-amino)-acetyl]-pyrrolidine-2-carboxylic acid 2,5-dichloro-benzylamide
CID 10744643
4'-Chloro-3-fluoro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 57890345
4'-Chloro-2-fluoro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 60130264
N-(2-chloro-4-fluorobenzyl)-1-isopropyl-5-oxoprolinamide
CID 20968164
m-Chlorobenzylamide, 7
CID 44237086
D-Phenylalanyl-N-(2,5-Dichlorobenzyl)-L-Prolinamide
CID 71449446
(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140029) is (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-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)Cc2cc(F)ccc2Cl)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MUHKAOCEPMWHHT-XDIPAPSNSA-N. The full InChI is InChI=1S/C29H29ClF2N2O2/c1-18(2)19-8-10-21(11-9-19)28(20-6-4-3-5-7-20)33-29(36)26-16-24(32)17-34(26)27(35)15-22-14-23(31)12-13-25(22)30/h3-14,18,24,26,28H,15-17H2,1-2H3,(H,33,36)/t24-,26+,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 511.01 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(2-chloro-5-fluorophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).