N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C27H34F3N3O2S — CID 126515026

IUPACN-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCC(C)C[C@@H](CCO)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F
InChIInChI=1S/C27H34F3N3O2S/c1-17(2)14-19(11-12-34)31-26(35)18-9-10-24-22(15-18)32-25(16-20-6-5-13-36-20)33(24)23-8-4-3-7-21(23)27(28,29)30/h5-6,9-10,13,15,17,19,21,23,34H,3-4,7-8,11-12,14,16H2,1-2H3,(H,31,35)/t19-,21?,23?/m1/s1
InChIKeyZVYZOGPSXKDBKT-VWRAKTAISA-N
MW521.65 g/mol
LogP6.51
Rot. Bonds9

About N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 126515026) has the molecular formula C27H34F3N3O2S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID126515026
Molecular FormulaC27H34F3N3O2S
Molecular Weight521.65 g/mol
Exact Mass521.23
IUPAC NameN-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCC(C)C[C@@H](CCO)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F
InChIInChI=1S/C27H34F3N3O2S/c1-17(2)14-19(11-12-34)31-26(35)18-9-10-24-22(15-18)32-25(16-20-6-5-13-36-20)33(24)23-8-4-3-7-21(23)27(28,29)30/h5-6,9-10,13,15,17,19,21,23,34H,3-4,7-8,11-12,14,16H2,1-2H3,(H,31,35)/t19-,21?,23?/m1/s1
InChIKeyZVYZOGPSXKDBKT-VWRAKTAISA-N
XLogP6.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 126515026) is N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is CC(C)C[C@@H](CCO)NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C1CCCCC1C(F)(F)F.
What is the InChIKey of N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is ZVYZOGPSXKDBKT-VWRAKTAISA-N. The full InChI is InChI=1S/C27H34F3N3O2S/c1-17(2)14-19(11-12-34)31-26(35)18-9-10-24-22(15-18)32-25(16-20-6-5-13-36-20)33(24)23-8-4-3-7-21(23)27(28,29)30/h5-6,9-10,13,15,17,19,21,23,34H,3-4,7-8,11-12,14,16H2,1-2H3,(H,31,35)/t19-,21?,23?/m1/s1.
What are the key properties of N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 521.65 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-hydroxy-5-methylhexan-3-yl]-2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126515026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).