N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide

C31H39F3N6O4 — CID 66728797

IUPACN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(OC(F)(F)F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C31H39F3N6O4/c1-20(2)36-28(41)21-9-11-23(12-10-21)40-26-18-27(43-16-15-39-13-4-3-5-14-39)35-19-25(26)37-30(40)38-29(42)22-7-6-8-24(17-22)44-31(32,33)34/h6-8,17-21,23H,3-5,9-16H2,1-2H3,(H,36,41)(H,37,38,42)
InChIKeyPQPOPKXSGVCFIX-UHFFFAOYSA-N
MW616.69 g/mol
LogP5.70
Rot. Bonds10

About N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide

N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 66728797) has the molecular formula C31H39F3N6O4 and a molecular weight of 616.69 g/mol. Its IUPAC name is N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide
PubChem CID66728797
Molecular FormulaC31H39F3N6O4
Molecular Weight616.69 g/mol
Exact Mass616.30
IUPAC NameN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(OC(F)(F)F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C31H39F3N6O4/c1-20(2)36-28(41)21-9-11-23(12-10-21)40-26-18-27(43-16-15-39-13-4-3-5-14-39)35-19-25(26)37-30(40)38-29(42)22-7-6-8-24(17-22)44-31(32,33)34/h6-8,17-21,23H,3-5,9-16H2,1-2H3,(H,36,41)(H,37,38,42)
InChIKeyPQPOPKXSGVCFIX-UHFFFAOYSA-N
XLogP5.70
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide (CID 66728797) is N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(OC(F)(F)F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide?
The InChIKey is PQPOPKXSGVCFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O4/c1-20(2)36-28(41)21-9-11-23(12-10-21)40-26-18-27(43-16-15-39-13-4-3-5-14-39)35-19-25(26)37-30(40)38-29(42)22-7-6-8-24(17-22)44-31(32,33)34/h6-8,17-21,23H,3-5,9-16H2,1-2H3,(H,36,41)(H,37,38,42).
What are the key properties of N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide?
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 616.69 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 66728797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).