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

C34H43F4N5O3 — CID 56650033

IUPAC4-fluoro-N-[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)c3ccc(F)c(C(F)(F)F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C34H43F4N5O3/c1-20(2)39-30(44)22-6-9-25(10-7-22)43-29-17-21(19-42-15-13-24(14-16-42)33(3,4)46)5-12-28(29)40-32(43)41-31(45)23-8-11-27(35)26(18-23)34(36,37)38/h5,8,11-12,17-18,20,22,24-25,46H,6-7,9-10,13-16,19H2,1-4H3,(H,39,44)(H,40,41,45)
InChIKeyQPUPCRDRKGCEIZ-UHFFFAOYSA-N
MW645.74 g/mol
LogP6.69
Rot. Bonds8

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

4-fluoro-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 56650033) has the molecular formula C34H43F4N5O3 and a molecular weight of 645.74 g/mol. Its IUPAC name is 4-fluoro-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 Name4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID56650033
Molecular FormulaC34H43F4N5O3
Molecular Weight645.74 g/mol
Exact Mass645.33
IUPAC Name4-fluoro-N-[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)c3ccc(F)c(C(F)(F)F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C34H43F4N5O3/c1-20(2)39-30(44)22-6-9-25(10-7-22)43-29-17-21(19-42-15-13-24(14-16-42)33(3,4)46)5-12-28(29)40-32(43)41-31(45)23-8-11-27(35)26(18-23)34(36,37)38/h5,8,11-12,17-18,20,22,24-25,46H,6-7,9-10,13-16,19H2,1-4H3,(H,39,44)(H,40,41,45)
InChIKeyQPUPCRDRKGCEIZ-UHFFFAOYSA-N
XLogP6.69
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-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 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 56650033) is 4-fluoro-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 4-fluoro-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 4-fluoro-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)c3ccc(F)c(C(F)(F)F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.
What is the InChIKey of 4-fluoro-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 QPUPCRDRKGCEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F4N5O3/c1-20(2)39-30(44)22-6-9-25(10-7-22)43-29-17-21(19-42-15-13-24(14-16-42)33(3,4)46)5-12-28(29)40-32(43)41-31(45)23-8-11-27(35)26(18-23)34(36,37)38/h5,8,11-12,17-18,20,22,24-25,46H,6-7,9-10,13-16,19H2,1-4H3,(H,39,44)(H,40,41,45).
What are the key properties of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
4-fluoro-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 645.74 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-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 56650033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).