N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C29H27F3N4O3 — CID 10187021

IUPACN-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2C1CCC(CO)CC1)c1ccccc1
InChIInChI=1S/C29H27F3N4O3/c30-29(31,32)21-8-4-7-20(15-21)27(39)35-28-34-24-16-22(33-26(38)19-5-2-1-3-6-19)11-14-25(24)36(28)23-12-9-18(17-37)10-13-23/h1-8,11,14-16,18,23,37H,9-10,12-13,17H2,(H,33,38)(H,34,35,39)
InChIKeyAIQCXMDUYGRMBL-UHFFFAOYSA-N
MW536.55 g/mol
LogP6.28
Rot. Bonds6

About N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 10187021) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID10187021
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC NameN-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2C1CCC(CO)CC1)c1ccccc1
InChIInChI=1S/C29H27F3N4O3/c30-29(31,32)21-8-4-7-20(15-21)27(39)35-28-34-24-16-22(33-26(38)19-5-2-1-3-6-19)11-14-25(24)36(28)23-12-9-18(17-37)10-13-23/h1-8,11,14-16,18,23,37H,9-10,12-13,17H2,(H,33,38)(H,34,35,39)
InChIKeyAIQCXMDUYGRMBL-UHFFFAOYSA-N
XLogP6.28
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 10187021) is N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2C1CCC(CO)CC1)c1ccccc1.
What is the InChIKey of N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is AIQCXMDUYGRMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c30-29(31,32)21-8-4-7-20(15-21)27(39)35-28-34-24-16-22(33-26(38)19-5-2-1-3-6-19)11-14-25(24)36(28)23-12-9-18(17-37)10-13-23/h1-8,11,14-16,18,23,37H,9-10,12-13,17H2,(H,33,38)(H,34,35,39).
What are the key properties of N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 536.55 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzamido-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10187021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).