(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C26H27N3O3 — CID 93152793

IUPAC(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1C(=O)NCc1cccnc1
InChIInChI=1S/C26H27N3O3/c1-18-9-11-20(12-10-18)26(31)29-16-22(21-7-3-4-8-24(21)32-2)23(17-29)25(30)28-15-19-6-5-13-27-14-19/h3-14,22-23H,15-17H2,1-2H3,(H,28,30)/t22-,23-/m1/s1
InChIKeyRPDBABPABFTZOT-DHIUTWEWSA-N
MW429.52 g/mol
LogP3.57
Rot. Bonds6

About (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 93152793) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID93152793
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1C(=O)NCc1cccnc1
InChIInChI=1S/C26H27N3O3/c1-18-9-11-20(12-10-18)26(31)29-16-22(21-7-3-4-8-24(21)32-2)23(17-29)25(30)28-15-19-6-5-13-27-14-19/h3-14,22-23H,15-17H2,1-2H3,(H,28,30)/t22-,23-/m1/s1
InChIKeyRPDBABPABFTZOT-DHIUTWEWSA-N
XLogP3.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoyl-4-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42681375
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151797
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768
1-benzoyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680157
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
(3S,4R)-1-(4-methoxybenzoyl)-N-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93144936
(3R,4R)-1-(4-methoxybenzoyl)-N-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93144938
N-(cyclopropylmethyl)-1-(4-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42828357
(3S,4S)-N-(cyclopropylmethyl)-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151900

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 93152793) is (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is COc1ccccc1[C@H]1CN(C(=O)c2ccc(C)cc2)C[C@H]1C(=O)NCc1cccnc1.
What is the InChIKey of (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is RPDBABPABFTZOT-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-9-11-20(12-10-18)26(31)29-16-22(21-7-3-4-8-24(21)32-2)23(17-29)25(30)28-15-19-6-5-13-27-14-19/h3-14,22-23H,15-17H2,1-2H3,(H,28,30)/t22-,23-/m1/s1.
What are the key properties of (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).