(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide

C28H29FN2O4 — CID 93150722

IUPAC(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccccc3C)C[C@@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C28H29FN2O4/c1-18-6-4-5-7-22(18)28(33)31-16-24(23-14-21(34-2)12-13-26(23)35-3)25(17-31)27(32)30-15-19-8-10-20(29)11-9-19/h4-14,24-25H,15-17H2,1-3H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyIPSZMCZBVFYMBI-DQEYMECFSA-N
MW476.55 g/mol
LogP4.32
Rot. Bonds7

About (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide

(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93150722) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID93150722
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccccc3C)C[C@@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C28H29FN2O4/c1-18-6-4-5-7-22(18)28(33)31-16-24(23-14-21(34-2)12-13-26(23)35-3)25(17-31)27(32)30-15-19-8-10-20(29)11-9-19/h4-14,24-25H,15-17H2,1-3H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyIPSZMCZBVFYMBI-DQEYMECFSA-N
XLogP4.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 42680798
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150504
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150647
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150878
(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
CID 93150987
(3R,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
CID 93150989
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 93150688
1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680876

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide (CID 93150722) is (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccccc3C)C[C@@H]2C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is IPSZMCZBVFYMBI-DQEYMECFSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-18-6-4-5-7-22(18)28(33)31-16-24(23-14-21(34-2)12-13-26(23)35-3)25(17-31)27(32)30-15-19-8-10-20(29)11-9-19/h4-14,24-25H,15-17H2,1-3H3,(H,30,32)/t24-,25-/m0/s1.
What are the key properties of (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide?
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).