(2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide

C18H16FN3O2 — CID 54650057

IUPAC(2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide
SMILESN#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16-,17+/m1/s1
InChIKeyNDKYDEPQZPJKDZ-ZACQAIPSSA-N
MW325.34 g/mol
LogP2.71
Rot. Bonds3

About (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide

(2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide (PubChem CID 54650057) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide
PubChem CID54650057
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name(2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide
SMILESN#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16-,17+/m1/s1
InChIKeyNDKYDEPQZPJKDZ-ZACQAIPSSA-N
XLogP2.71
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4S)-2-cyano-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
CID 54650706
(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile
CID 54650221
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650237
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
CID 54650372
(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
CID 54650367
(2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650717
(1S,2aS,8bS)-4-(cyclopentanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652757
(2S,3S,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54649948
(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652741
(2S,3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54650026
(8S,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667398
(8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667404

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide?
The IUPAC name of (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide (CID 54650057) is (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide is N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)Nc1cccc(F)c1.
What is the InChIKey of (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide?
The InChIKey is NDKYDEPQZPJKDZ-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16-,17+/m1/s1.
What are the key properties of (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide?
(2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide has a molecular weight of 325.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide is sourced from PubChem (CID 54650057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).