N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide

C31H32ClF3N6O2 — CID 141482481

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482481) has the molecular formula C31H32ClF3N6O2 and a molecular weight of 613.08 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
• PubChem CID: 141482481
• Molecular Formula: C31H32ClF3N6O2
• Molecular Weight: 613.08 g/mol
• Exact Mass: 612.22
• IUPAC Name: N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
• SMILES: CC(Oc1ccnc(Nc2cnn(C3CCN(C)CC3)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H32ClF3N6O2/c1-20(22-4-3-5-23(15-22)30(42)37-17-21-6-7-28(32)27(14-21)31(33,34)35)43-26-8-11-36-29(16-26)39-24-18-38-41(19-24)25-9-12-40(2)13-10-25/h3-8,11,14-16,18-20,25H,9-10,12-13,17H2,1-2H3,(H,36,39)(H,37,42)
• InChIKey: PPOIVEWMVYQQQG-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.08
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?

The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide (CID 141482481) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide.

What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?

The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide is CC(Oc1ccnc(Nc2cnn(C3CCN(C)CC3)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?

The InChIKey is PPOIVEWMVYQQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N6O2/c1-20(22-4-3-5-23(15-22)30(42)37-17-21-6-7-28(32)27(14-21)31(33,34)35)43-26-8-11-36-29(16-26)39-24-18-38-41(19-24)25-9-12-40(2)13-10-25/h3-8,11,14-16,18-20,25H,9-10,12-13,17H2,1-2H3,(H,36,39)(H,37,42).

What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 613.08 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).