N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide

C29H34ClN3O3 — CID 67195613

IUPACN-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide
SMILESCc1cc(C)cc(C(C)(C)C(=O)N(C)c2cnc(N3C[C@H](O)C[C@H]3CO)cc2-c2ccccc2Cl)c1
InChIInChI=1S/C29H34ClN3O3/c1-18-10-19(2)12-20(11-18)29(3,4)28(36)32(5)26-15-31-27(33-16-22(35)13-21(33)17-34)14-24(26)23-8-6-7-9-25(23)30/h6-12,14-15,21-22,34-35H,13,16-17H2,1-5H3/t21-,22+/m0/s1
InChIKeyOZTVGBAMACWEEQ-FCHUYYIVSA-N
MW508.06 g/mol
LogP4.89
Rot. Bonds6

About N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide

N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide (PubChem CID 67195613) has the molecular formula C29H34ClN3O3 and a molecular weight of 508.06 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide
PubChem CID67195613
Molecular FormulaC29H34ClN3O3
Molecular Weight508.06 g/mol
Exact Mass507.23
IUPAC NameN-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide
SMILESCc1cc(C)cc(C(C)(C)C(=O)N(C)c2cnc(N3C[C@H](O)C[C@H]3CO)cc2-c2ccccc2Cl)c1
InChIInChI=1S/C29H34ClN3O3/c1-18-10-19(2)12-20(11-18)29(3,4)28(36)32(5)26-15-31-27(33-16-22(35)13-21(33)17-34)14-24(26)23-8-6-7-9-25(23)30/h6-12,14-15,21-22,34-35H,13,16-17H2,1-5H3/t21-,22+/m0/s1
InChIKeyOZTVGBAMACWEEQ-FCHUYYIVSA-N
XLogP4.89
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.06
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide?
The IUPAC name of N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide (CID 67195613) is N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide is Cc1cc(C)cc(C(C)(C)C(=O)N(C)c2cnc(N3C[C@H](O)C[C@H]3CO)cc2-c2ccccc2Cl)c1.
What is the InChIKey of N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide?
The InChIKey is OZTVGBAMACWEEQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H34ClN3O3/c1-18-10-19(2)12-20(11-18)29(3,4)28(36)32(5)26-15-31-27(33-16-22(35)13-21(33)17-34)14-24(26)23-8-6-7-9-25(23)30/h6-12,14-15,21-22,34-35H,13,16-17H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide?
N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide has a molecular weight of 508.06 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-(3,5-dimethylphenyl)-N,2-dimethylpropanamide is sourced from PubChem (CID 67195613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).