(3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C19H15F3N6O2 — CID 41129060

IUPAC(3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1nnnn1-c1ccc(F)c(F)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H15F3N6O2/c20-12-1-3-13(4-2-12)27-10-11(7-18(27)29)19(30)23-9-17-24-25-26-28(17)14-5-6-15(21)16(22)8-14/h1-6,8,11H,7,9-10H2,(H,23,30)/t11-/m0/s1
InChIKeyUMXFQFJDAOEIIR-NSHDSACASA-N
MW416.36 g/mol
LogP1.75
Rot. Bonds5

About (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 41129060) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID41129060
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name(3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1nnnn1-c1ccc(F)c(F)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H15F3N6O2/c20-12-1-3-13(4-2-12)27-10-11(7-18(27)29)19(30)23-9-17-24-25-26-28(17)14-5-6-15(21)16(22)8-14/h1-6,8,11H,7,9-10H2,(H,23,30)/t11-/m0/s1
InChIKeyUMXFQFJDAOEIIR-NSHDSACASA-N
XLogP1.75
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7216987
(3S)-N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40776522
(3S)-1-(4-methoxyphenyl)-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 27443732
(3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 41128963
1-(4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 6458569
1-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 18157395
1-(4-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 16866958
(3S)-N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 25410147
1-(3,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113191135
N-[(4-fluorophenyl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42881995
(3R)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7228556
(3R)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1339975

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 41129060) is (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCc1nnnn1-c1ccc(F)c(F)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UMXFQFJDAOEIIR-NSHDSACASA-N. The full InChI is InChI=1S/C19H15F3N6O2/c20-12-1-3-13(4-2-12)27-10-11(7-18(27)29)19(30)23-9-17-24-25-26-28(17)14-5-6-15(21)16(22)8-14/h1-6,8,11H,7,9-10H2,(H,23,30)/t11-/m0/s1.
What are the key properties of (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41129060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).