N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide

C25H28ClF3N4O2 — CID 59541109

About N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide (PubChem CID 59541109) has the molecular formula C25H28ClF3N4O2 and a molecular weight of 508.97 g/mol. Its IUPAC name is N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59541109
• Molecular Formula: C25H28ClF3N4O2
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
• SMILES: C=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(n3cc(Cl)ccc3=O)CC2)C1
• InChI: InChI=1S/C25H28ClF3N4O2/c1-16(12-30-24(35)17-3-2-4-18(11-17)25(27,28)29)31-20-14-32(15-20)21-6-8-22(9-7-21)33-13-19(26)5-10-23(33)34/h2-5,10-11,13,20-22,31H,1,6-9,12,14-15H2,(H,30,35)
• InChIKey: MXJBRZCKGJWOFZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide (CID 59541109) is N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide is C=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(n3cc(Cl)ccc3=O)CC2)C1.

What is the InChIKey of N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?

The InChIKey is MXJBRZCKGJWOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O2/c1-16(12-30-24(35)17-3-2-4-18(11-17)25(27,28)29)31-20-14-32(15-20)21-6-8-22(9-7-21)33-13-19(26)5-10-23(33)34/h2-5,10-11,13,20-22,31H,1,6-9,12,14-15H2,(H,30,35).

What are the key properties of N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?

N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide has a molecular weight of 508.97 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59541109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).