(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide

C26H25FN2O3 — CID 93151783

IUPAC(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C26H25FN2O3/c1-32-24-10-6-5-9-21(24)22-16-29(26(31)19-11-13-20(27)14-12-19)17-23(22)25(30)28-15-18-7-3-2-4-8-18/h2-14,22-23H,15-17H2,1H3,(H,28,30)/t22-,23-/m1/s1
InChIKeyQAHBVVGMOSMDEL-DHIUTWEWSA-N
MW432.50 g/mol
LogP4.01
Rot. Bonds6

About (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide

(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93151783) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93151783
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C26H25FN2O3/c1-32-24-10-6-5-9-21(24)22-16-29(26(31)19-11-13-20(27)14-12-19)17-23(22)25(30)28-15-18-7-3-2-4-8-18/h2-14,22-23H,15-17H2,1H3,(H,28,30)/t22-,23-/m1/s1
InChIKeyQAHBVVGMOSMDEL-DHIUTWEWSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151797
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152275
(3S,4S)-N-(cyclopropylmethyl)-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151900
N-(cyclopropylmethyl)-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681040
1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829632
1-benzoyl-4-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42681375
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
(3R,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93151892
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
(3R,4R)-N-cyclopropyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151820

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide (CID 93151783) is (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide is COc1ccccc1[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is QAHBVVGMOSMDEL-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-32-24-10-6-5-9-21(24)22-16-29(26(31)19-11-13-20(27)14-12-19)17-23(22)25(30)28-15-18-7-3-2-4-8-18/h2-14,22-23H,15-17H2,1H3,(H,28,30)/t22-,23-/m1/s1.
What are the key properties of (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93151783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).