3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile

C22H16ClF4N3O3 — CID 121318507

IUPAC3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C#N)c(F)c2Cl)C1
InChIInChI=1S/C22H16ClF4N3O3/c1-11(22(25,26)27)33-16-6-4-13(8-29)20(32-2)17(16)21(31)30-9-14(10-30)15-5-3-12(7-28)19(24)18(15)23/h3-6,11,14H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyMTXDTRNLBBWPPN-NSHDSACASA-N
MW481.83 g/mol
LogP4.80
Rot. Bonds5

About 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile

3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile (PubChem CID 121318507) has the molecular formula C22H16ClF4N3O3 and a molecular weight of 481.83 g/mol. Its IUPAC name is 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile
PubChem CID121318507
Molecular FormulaC22H16ClF4N3O3
Molecular Weight481.83 g/mol
Exact Mass481.08
IUPAC Name3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C#N)c(F)c2Cl)C1
InChIInChI=1S/C22H16ClF4N3O3/c1-11(22(25,26)27)33-16-6-4-13(8-29)20(32-2)17(16)21(31)30-9-14(10-30)15-5-3-12(7-28)19(24)18(15)23/h3-6,11,14H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyMTXDTRNLBBWPPN-NSHDSACASA-N
XLogP4.80
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.83
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318505
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318389
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318578
2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318497
3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318391
2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318682
3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479122
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile
CID 145077917
[3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 121318422
[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
CID 121318536
2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 118479174
3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123974001

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile (CID 121318507) is 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile is COc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C#N)c(F)c2Cl)C1.
What is the InChIKey of 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile?
The InChIKey is MTXDTRNLBBWPPN-NSHDSACASA-N. The full InChI is InChI=1S/C22H16ClF4N3O3/c1-11(22(25,26)27)33-16-6-4-13(8-29)20(32-2)17(16)21(31)30-9-14(10-30)15-5-3-12(7-28)19(24)18(15)23/h3-6,11,14H,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile?
3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile has a molecular weight of 481.83 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 121318507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).