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

C25H24FN3O2 — CID 93152561

IUPAC(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccn3)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C25H24FN3O2/c1-17-8-10-18(11-9-17)25(31)29-15-22(19-5-4-6-20(26)13-19)23(16-29)24(30)28-14-21-7-2-3-12-27-21/h2-13,22-23H,14-16H2,1H3,(H,28,30)/t22-,23+/m1/s1
InChIKeyBZAPMWOMHZPGOG-PKTZIBPZSA-N
MW417.48 g/mol
LogP3.70
Rot. Bonds5

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

(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 93152561) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID93152561
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccn3)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C25H24FN3O2/c1-17-8-10-18(11-9-17)25(31)29-15-22(19-5-4-6-20(26)13-19)23(16-29)24(30)28-14-21-7-2-3-12-27-21/h2-13,22-23H,14-16H2,1H3,(H,28,30)/t22-,23+/m1/s1
InChIKeyBZAPMWOMHZPGOG-PKTZIBPZSA-N
XLogP3.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152605
1-(4-fluorobenzoyl)-4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 42680250
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 93152479
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 42829590
N-benzyl-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680322
(3S,4R)-1-benzoyl-4-(3-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93152505
4-(3-fluorophenyl)-1-(4-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681307
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153785
(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153783
(3S,4R)-N-(cyclopropylmethyl)-4-(3-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93154365
3-benzoyl-2-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42748301

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 93152561) is (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccn3)[C@@H](c3cccc(F)c3)C2)cc1.
What is the InChIKey of (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is BZAPMWOMHZPGOG-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-17-8-10-18(11-9-17)25(31)29-15-22(19-5-4-6-20(26)13-19)23(16-29)24(30)28-14-21-7-2-3-12-27-21/h2-13,22-23H,14-16H2,1H3,(H,28,30)/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).