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

C25H22F2N2O2 — CID 93152479

IUPAC(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C25H22F2N2O2/c26-20-11-9-18(10-12-20)25(31)29-15-22(19-7-4-8-21(27)13-19)23(16-29)24(30)28-14-17-5-2-1-3-6-17/h1-13,22-23H,14-16H2,(H,28,30)/t22-,23-/m1/s1
InChIKeyVVSOSDRORZJQOK-DHIUTWEWSA-N
MW420.46 g/mol
LogP4.14
Rot. Bonds5

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

(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 93152479) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
PubChem CID93152479
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C25H22F2N2O2/c26-20-11-9-18(10-12-20)25(31)29-15-22(19-7-4-8-21(27)13-19)23(16-29)24(30)28-14-17-5-2-1-3-6-17/h1-13,22-23H,14-16H2,(H,28,30)/t22-,23-/m1/s1
InChIKeyVVSOSDRORZJQOK-DHIUTWEWSA-N
XLogP4.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 42680151
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 42829590
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
(3S,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148986
(3R,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148987
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783
N-benzyl-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680322
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93152561
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680359
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
(3S,4R)-1-benzoyl-4-(3-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93152505

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide (CID 93152479) is (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide is O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is VVSOSDRORZJQOK-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c26-20-11-9-18(10-12-20)25(31)29-15-22(19-7-4-8-21(27)13-19)23(16-29)24(30)28-14-17-5-2-1-3-6-17/h1-13,22-23H,14-16H2,(H,28,30)/t22-,23-/m1/s1.
What are the key properties of (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).