(3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide

C27H26ClFN2O4 — CID 93152288

IUPAC(3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2C(=O)NCc2ccc(F)cc2)c1OC
InChIInChI=1S/C27H26ClFN2O4/c1-34-24-9-5-7-19(25(24)35-2)21-15-31(27(33)20-6-3-4-8-23(20)28)16-22(21)26(32)30-14-17-10-12-18(29)13-11-17/h3-13,21-22H,14-16H2,1-2H3,(H,30,32)/t21-,22+/m1/s1
InChIKeyRLMLAWWAFMKNFB-YADHBBJMSA-N
MW496.97 g/mol
LogP4.67
Rot. Bonds7

About (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide

(3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 93152288) has the molecular formula C27H26ClFN2O4 and a molecular weight of 496.97 g/mol. Its IUPAC name is (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID93152288
Molecular FormulaC27H26ClFN2O4
Molecular Weight496.97 g/mol
Exact Mass496.16
IUPAC Name(3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2C(=O)NCc2ccc(F)cc2)c1OC
InChIInChI=1S/C27H26ClFN2O4/c1-34-24-9-5-7-19(25(24)35-2)21-15-31(27(33)20-6-3-4-8-23(20)28)16-22(21)26(32)30-14-17-10-12-18(29)13-11-17/h3-13,21-22H,14-16H2,1-2H3,(H,30,32)/t21-,22+/m1/s1
InChIKeyRLMLAWWAFMKNFB-YADHBBJMSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152275
1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681210
(3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152281
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283
1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680244
1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42681179
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
(3R,4S)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152232
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783
(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152235
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150722

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide (CID 93152288) is (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide is COc1cccc([C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2C(=O)NCc2ccc(F)cc2)c1OC.
What is the InChIKey of (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is RLMLAWWAFMKNFB-YADHBBJMSA-N. The full InChI is InChI=1S/C27H26ClFN2O4/c1-34-24-9-5-7-19(25(24)35-2)21-15-31(27(33)20-6-3-4-8-23(20)28)16-22(21)26(32)30-14-17-10-12-18(29)13-11-17/h3-13,21-22H,14-16H2,1-2H3,(H,30,32)/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
(3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 496.97 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).