4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide

C32H39F4N5O3 — CID 56650030

IUPAC4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(O)C(F)(F)F)CC4)cc32)CC1
InChIInChI=1S/C32H39F4N5O3/c1-19(2)37-29(43)23-6-10-25(11-7-23)41-27-17-20(18-40-15-13-21(14-16-40)28(42)32(34,35)36)3-12-26(27)38-31(41)39-30(44)22-4-8-24(33)9-5-22/h3-5,8-9,12,17,19,21,23,25,28,42H,6-7,10-11,13-16,18H2,1-2H3,(H,37,43)(H,38,39,44)
InChIKeyULVDBZHNODVZDP-UHFFFAOYSA-N
MW617.69 g/mol
LogP5.82
Rot. Bonds8

About 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide

4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide (PubChem CID 56650030) has the molecular formula C32H39F4N5O3 and a molecular weight of 617.69 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide
PubChem CID56650030
Molecular FormulaC32H39F4N5O3
Molecular Weight617.69 g/mol
Exact Mass617.30
IUPAC Name4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(O)C(F)(F)F)CC4)cc32)CC1
InChIInChI=1S/C32H39F4N5O3/c1-19(2)37-29(43)23-6-10-25(11-7-23)41-27-17-20(18-40-15-13-21(14-16-40)28(42)32(34,35)36)3-12-26(27)38-31(41)39-30(44)22-4-8-24(33)9-5-22/h3-5,8-9,12,17,19,21,23,25,28,42H,6-7,10-11,13-16,18H2,1-2H3,(H,37,43)(H,38,39,44)
InChIKeyULVDBZHNODVZDP-UHFFFAOYSA-N
XLogP5.82
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide (CID 56650030) is 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(O)C(F)(F)F)CC4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide?
The InChIKey is ULVDBZHNODVZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F4N5O3/c1-19(2)37-29(43)23-6-10-25(11-7-23)41-27-17-20(18-40-15-13-21(14-16-40)28(42)32(34,35)36)3-12-26(27)38-31(41)39-30(44)22-4-8-24(33)9-5-22/h3-5,8-9,12,17,19,21,23,25,28,42H,6-7,10-11,13-16,18H2,1-2H3,(H,37,43)(H,38,39,44).
What are the key properties of 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide has a molecular weight of 617.69 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 56650030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).