N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C34H44F3N5O3 — CID 66728791

IUPACN-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C34H44F3N5O3/c1-21(2)38-30(43)23-9-11-27(12-10-23)42-29-18-22(20-41-16-14-25(15-17-41)33(3,4)45)8-13-28(29)39-32(42)40-31(44)24-6-5-7-26(19-24)34(35,36)37/h5-8,13,18-19,21,23,25,27,45H,9-12,14-17,20H2,1-4H3,(H,38,43)(H,39,40,44)
InChIKeySDMTZMWNCMEPHL-UHFFFAOYSA-N
MW627.75 g/mol
LogP6.55
Rot. Bonds8

About N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 66728791) has the molecular formula C34H44F3N5O3 and a molecular weight of 627.75 g/mol. Its IUPAC name is N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID66728791
Molecular FormulaC34H44F3N5O3
Molecular Weight627.75 g/mol
Exact Mass627.34
IUPAC NameN-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C34H44F3N5O3/c1-21(2)38-30(43)23-9-11-27(12-10-23)42-29-18-22(20-41-16-14-25(15-17-41)33(3,4)45)8-13-28(29)39-32(42)40-31(44)24-6-5-7-26(19-24)34(35,36)37/h5-8,13,18-19,21,23,25,27,45H,9-12,14-17,20H2,1-4H3,(H,38,43)(H,39,40,44)
InChIKeySDMTZMWNCMEPHL-UHFFFAOYSA-N
XLogP6.55
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 66728791) is N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.
What is the InChIKey of N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is SDMTZMWNCMEPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N5O3/c1-21(2)38-30(43)23-9-11-27(12-10-23)42-29-18-22(20-41-16-14-25(15-17-41)33(3,4)45)8-13-28(29)39-32(42)40-31(44)24-6-5-7-26(19-24)34(35,36)37/h5-8,13,18-19,21,23,25,27,45H,9-12,14-17,20H2,1-4H3,(H,38,43)(H,39,40,44).
What are the key properties of N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 627.75 g/mol, XLogP of 6.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66728791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).