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

C31H39F3N6O3 — CID 56652403

IUPACN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C31H39F3N6O3/c1-20(2)36-28(41)21-9-11-24(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)22-7-6-8-23(17-22)31(32,33)34/h6-8,17-21,24H,3-5,9-16H2,1-2H3,(H,36,41)(H,37,38,42)
InChIKeyGEIORMFQMZXNTQ-UHFFFAOYSA-N
MW600.69 g/mol
LogP5.82
Rot. Bonds9

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

N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 56652403) has the molecular formula C31H39F3N6O3 and a molecular weight of 600.69 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-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID56652403
Molecular FormulaC31H39F3N6O3
Molecular Weight600.69 g/mol
Exact Mass600.30
IUPAC NameN-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C31H39F3N6O3/c1-20(2)36-28(41)21-9-11-24(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)22-7-6-8-23(17-22)31(32,33)34/h6-8,17-21,24H,3-5,9-16H2,1-2H3,(H,36,41)(H,37,38,42)
InChIKeyGEIORMFQMZXNTQ-UHFFFAOYSA-N
XLogP5.82
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(trifluoromethyl)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-(trifluoromethyl)benzamide (CID 56652403) is N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(C(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-(trifluoromethyl)benzamide?
The InChIKey is GEIORMFQMZXNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O3/c1-20(2)36-28(41)21-9-11-24(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)22-7-6-8-23(17-22)31(32,33)34/h6-8,17-21,24H,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-(trifluoromethyl)benzamide?
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 600.69 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 56652403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).