(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C24H29ClN2O5 — CID 93149993

IUPAC(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H29ClN2O5/c1-5-9-26-23(28)19-14-27(24(29)15-7-6-8-17(25)10-15)13-18(19)16-11-20(30-2)22(32-4)21(12-16)31-3/h6-8,10-12,18-19H,5,9,13-14H2,1-4H3,(H,26,28)/t18-,19+/m1/s1
InChIKeyKSDQLRKCSHAEOR-MOPGFXCFSA-N
MW460.96 g/mol
LogP3.75
Rot. Bonds8

About (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93149993) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93149993
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Name(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H29ClN2O5/c1-5-9-26-23(28)19-14-27(24(29)15-7-6-8-17(25)10-15)13-18(19)16-11-20(30-2)22(32-4)21(12-16)31-3/h6-8,10-12,18-19H,5,9,13-14H2,1-4H3,(H,26,28)/t18-,19+/m1/s1
InChIKeyKSDQLRKCSHAEOR-MOPGFXCFSA-N
XLogP3.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150036
(3S,4S)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150093
(3R,4R)-1-(3-methoxybenzoyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149927
(3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93152229
1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152191
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681210
[1-(3-chlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42826347
1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
CID 42681036
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93149993) is (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is KSDQLRKCSHAEOR-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-5-9-26-23(28)19-14-27(24(29)15-7-6-8-17(25)10-15)13-18(19)16-11-20(30-2)22(32-4)21(12-16)31-3/h6-8,10-12,18-19H,5,9,13-14H2,1-4H3,(H,26,28)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 460.96 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).