N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide

C22H20F2N4O — CID 170711310

IUPACN-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)(C(F)F)C1
InChIInChI=1S/C22H20F2N4O/c1-28-13-22(14-28,20(23)24)21(29)27-19(12-26)10-15-2-6-17(7-3-15)18-8-4-16(11-25)5-9-18/h2-9,19-20H,10,13-14H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyPGLXYMANRHBOMG-IBGZPJMESA-N
MW394.43 g/mol
LogP2.97
Rot. Bonds6

About N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide

N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide (PubChem CID 170711310) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide
PubChem CID170711310
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)(C(F)F)C1
InChIInChI=1S/C22H20F2N4O/c1-28-13-22(14-28,20(23)24)21(29)27-19(12-26)10-15-2-6-17(7-3-15)18-8-4-16(11-25)5-9-18/h2-9,19-20H,10,13-14H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyPGLXYMANRHBOMG-IBGZPJMESA-N
XLogP2.97
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide
CID 174203756
N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-propan-2-yloxyazetidine-3-carboxamide
CID 174203032
1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 77466514
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide
CID 123707798
N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide
CID 170711291
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide
CID 88924712
[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid
CID 139301050
(2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 151989928
(2R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253818
(3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 164621930
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide
CID 77466536

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide (CID 170711310) is N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide is CN1CC(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)(C(F)F)C1.
What is the InChIKey of N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide?
The InChIKey is PGLXYMANRHBOMG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-28-13-22(14-28,20(23)24)21(29)27-19(12-26)10-15-2-6-17(7-3-15)18-8-4-16(11-25)5-9-18/h2-9,19-20H,10,13-14H2,1H3,(H,27,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide?
N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 170711310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).