2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C20H17ClF3N3O2 — CID 121318682

IUPAC2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCc1cncc(C2CN(C(=O)c3c(OC(C)C(F)(F)F)ccc(C#N)c3Cl)C2)c1
InChIInChI=1S/C20H17ClF3N3O2/c1-11-5-14(8-26-7-11)15-9-27(10-15)19(28)17-16(29-12(2)20(22,23)24)4-3-13(6-25)18(17)21/h3-5,7-8,12,15H,9-10H2,1-2H3
InChIKeyKDFPNOHEFKTHHR-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.48
Rot. Bonds4

About 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 121318682) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID121318682
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCc1cncc(C2CN(C(=O)c3c(OC(C)C(F)(F)F)ccc(C#N)c3Cl)C2)c1
InChIInChI=1S/C20H17ClF3N3O2/c1-11-5-14(8-26-7-11)15-9-27(10-15)19(28)17-16(29-12(2)20(22,23)24)4-3-13(6-25)18(17)21/h3-5,7-8,12,15H,9-10H2,1-2H3
InChIKeyKDFPNOHEFKTHHR-UHFFFAOYSA-N
XLogP4.48
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 121318682) is 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is Cc1cncc(C2CN(C(=O)c3c(OC(C)C(F)(F)F)ccc(C#N)c3Cl)C2)c1.
What is the InChIKey of 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is KDFPNOHEFKTHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-11-5-14(8-26-7-11)15-9-27(10-15)19(28)17-16(29-12(2)20(22,23)24)4-3-13(6-25)18(17)21/h3-5,7-8,12,15H,9-10H2,1-2H3.
What are the key properties of 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 423.82 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 121318682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).