(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C28H28ClFN2O5 — CID 93150036

IUPAC(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28ClFN2O5/c1-35-24-12-19(13-25(36-2)26(24)37-3)22-15-32(28(34)18-5-4-6-20(29)11-18)16-23(22)27(33)31-14-17-7-9-21(30)10-8-17/h4-13,22-23H,14-16H2,1-3H3,(H,31,33)/t22-,23-/m1/s1
InChIKeyNVHNLIOIWSGBAP-DHIUTWEWSA-N
MW526.99 g/mol
LogP4.68
Rot. Bonds8

About (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93150036) has the molecular formula C28H28ClFN2O5 and a molecular weight of 526.99 g/mol. Its IUPAC name is (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93150036
Molecular FormulaC28H28ClFN2O5
Molecular Weight526.99 g/mol
Exact Mass526.17
IUPAC Name(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28ClFN2O5/c1-35-24-12-19(13-25(36-2)26(24)37-3)22-15-32(28(34)18-5-4-6-20(29)11-18)16-23(22)27(33)31-14-17-7-9-21(30)10-8-17/h4-13,22-23H,14-16H2,1-3H3,(H,31,33)/t22-,23-/m1/s1
InChIKeyNVHNLIOIWSGBAP-DHIUTWEWSA-N
XLogP4.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.99
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681210
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150934
1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681723
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680588
(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149993
1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 42680151
1-N-ethyl-3-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 71956441
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152275
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150382
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93150036) is (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NCc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is NVHNLIOIWSGBAP-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H28ClFN2O5/c1-35-24-12-19(13-25(36-2)26(24)37-3)22-15-32(28(34)18-5-4-6-20(29)11-18)16-23(22)27(33)31-14-17-7-9-21(30)10-8-17/h4-13,22-23H,14-16H2,1-3H3,(H,31,33)/t22-,23-/m1/s1.
What are the key properties of (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 526.99 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).