3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

C21H18ClF3N2O3 — CID 121318505

IUPAC3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H18ClF3N2O3/c1-12(21(23,24)25)30-17-8-5-14(9-26)19(29-2)18(17)20(28)27-10-15(11-27)13-3-6-16(22)7-4-13/h3-8,12,15H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyRDHWHHYAUMHQJT-LBPRGKRZSA-N
MW438.83 g/mol
LogP4.79
Rot. Bonds5

About 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 121318505) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID121318505
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC Name3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H18ClF3N2O3/c1-12(21(23,24)25)30-17-8-5-14(9-26)19(29-2)18(17)20(28)27-10-15(11-27)13-3-6-16(22)7-4-13/h3-8,12,15H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyRDHWHHYAUMHQJT-LBPRGKRZSA-N
XLogP4.79
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 121318505) is 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is COc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is RDHWHHYAUMHQJT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-12(21(23,24)25)30-17-8-5-14(9-26)19(29-2)18(17)20(28)27-10-15(11-27)13-3-6-16(22)7-4-13/h3-8,12,15H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 438.83 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 121318505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).