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

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
SMILESCC(Oc1ccnc(Nc2cnn(C3CCN(C)CC3)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=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)
InChIKeyPPOIVEWMVYQQQG-UHFFFAOYSA-N
MW613.08 g/mol
LogP7.03
Rot. Bonds9

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 NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
PubChem CID141482481
Molecular FormulaC31H32ClF3N6O2
Molecular Weight613.08 g/mol
Exact Mass612.22
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
SMILESCC(Oc1ccnc(Nc2cnn(C3CCN(C)CC3)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=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)
InChIKeyPPOIVEWMVYQQQG-UHFFFAOYSA-N
XLogP7.03
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).