(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C24H29ClN2O5 — CID 93149868

IUPAC(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC
InChIInChI=1S/C24H29ClN2O5/c1-14(2)26-23(28)19-13-27(24(29)15-6-8-17(25)9-7-15)12-18(19)16-10-20(30-3)22(32-5)21(11-16)31-4/h6-11,14,18-19H,12-13H2,1-5H3,(H,26,28)/t18-,19-/m1/s1
InChIKeyXLEDSZBIAVVYRE-RTBURBONSA-N
MW460.96 g/mol
LogP3.75
Rot. Bonds7

About (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93149868) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93149868
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Name(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC
InChIInChI=1S/C24H29ClN2O5/c1-14(2)26-23(28)19-13-27(24(29)15-6-8-17(25)9-7-15)12-18(19)16-10-20(30-3)22(32-5)21(11-16)31-4/h6-11,14,18-19H,12-13H2,1-5H3,(H,26,28)/t18-,19-/m1/s1
InChIKeyXLEDSZBIAVVYRE-RTBURBONSA-N
XLogP3.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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

(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149849
(3S,4R)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149850
1-(4-fluorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826294
(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149858
(3S,4S)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150093
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149884
1-(cyclopentanecarbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826298
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576
(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149993
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933
1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680866
(3R,4R)-1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150886

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93149868) is (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NC(C)C)cc(OC)c1OC.
What is the InChIKey of (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is XLEDSZBIAVVYRE-RTBURBONSA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-14(2)26-23(28)19-13-27(24(29)15-6-8-17(25)9-7-15)12-18(19)16-10-20(30-3)22(32-5)21(11-16)31-4/h6-11,14,18-19H,12-13H2,1-5H3,(H,26,28)/t18-,19-/m1/s1.
What are the key properties of (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 460.96 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).