(2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

C21H22FN3O2 — CID 54649963

IUPAC(2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]1CO
InChIInChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19-,20+/m1/s1
InChIKeyNYKFFZXKZNVNOG-AQNXPRMDSA-N
MW367.42 g/mol
LogP3.26
Rot. Bonds5

About (2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

(2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (PubChem CID 54649963) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
PubChem CID54649963
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]1CO
InChIInChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19-,20+/m1/s1
InChIKeyNYKFFZXKZNVNOG-AQNXPRMDSA-N
XLogP3.26
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,4S)-3-(3',4'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 121596187
Brd-4592
CID 54650477
(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650356
(2S,3S,4S)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650719
(2S,3S,4S)-2-cyano-3-[4-(4-cyclopropylphenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137631525
(2S,3S,4S)-3-[4-[2-(3-chlorophenyl)ethynyl]phenyl]-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137634425
(2S,3R,4R)-2-cyano-3-[4-(3-fluorophenyl)phenyl]-4-methyl-N-propylazetidine-1-carboxamide
CID 137635190
(2S,3S,4S)-2-cyano-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137638588
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]azetidine-1-carboxamide
CID 137640699
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-3-[4-(2-phenylethynyl)phenyl]-N-propylazetidine-1-carboxamide
CID 137641113
[(2S,3S,4S)-4-cyano-3-[4-(3-fluorophenyl)phenyl]-1-(propylcarbamoyl)azetidin-2-yl]methyl acetate
CID 137641836
(2S,3S,4S)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137642074

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The IUPAC name of (2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (CID 54649963) is (2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]1CO.
What is the InChIKey of (2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The InChIKey is NYKFFZXKZNVNOG-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19-,20+/m1/s1.
What are the key properties of (2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
(2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 3.26, 5 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-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54649963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).