4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide

C35H46FN5O3 — CID 56650700

IUPAC4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5CCCCC5)CC4)c3c2)CC1
InChIInChI=1S/C35H46FN5O3/c1-35(2,44)27-16-20-39(21-17-27)23-24-6-15-30-31(22-24)41(34(37-30)38-32(42)25-7-11-28(36)12-8-25)29-13-9-26(10-14-29)33(43)40-18-4-3-5-19-40/h6-8,11-12,15,22,26-27,29,44H,3-5,9-10,13-14,16-21,23H2,1-2H3,(H,37,38,42)
InChIKeyROKQGNQGPKIRBK-UHFFFAOYSA-N
MW603.78 g/mol
LogP6.15
Rot. Bonds7

About 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide

4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide (PubChem CID 56650700) has the molecular formula C35H46FN5O3 and a molecular weight of 603.78 g/mol. Its IUPAC name is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide
PubChem CID56650700
Molecular FormulaC35H46FN5O3
Molecular Weight603.78 g/mol
Exact Mass603.36
IUPAC Name4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5CCCCC5)CC4)c3c2)CC1
InChIInChI=1S/C35H46FN5O3/c1-35(2,44)27-16-20-39(21-17-27)23-24-6-15-30-31(22-24)41(34(37-30)38-32(42)25-7-11-28(36)12-8-25)29-13-9-26(10-14-29)33(43)40-18-4-3-5-19-40/h6-8,11-12,15,22,26-27,29,44H,3-5,9-10,13-14,16-21,23H2,1-2H3,(H,37,38,42)
InChIKeyROKQGNQGPKIRBK-UHFFFAOYSA-N
XLogP6.15
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 56.15
H-Bond Donors ≤ 52
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-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide (CID 56650700) is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide is CC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5CCCCC5)CC4)c3c2)CC1.
What is the InChIKey of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The InChIKey is ROKQGNQGPKIRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN5O3/c1-35(2,44)27-16-20-39(21-17-27)23-24-6-15-30-31(22-24)41(34(37-30)38-32(42)25-7-11-28(36)12-8-25)29-13-9-26(10-14-29)33(43)40-18-4-3-5-19-40/h6-8,11-12,15,22,26-27,29,44H,3-5,9-10,13-14,16-21,23H2,1-2H3,(H,37,38,42).
What are the key properties of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide has a molecular weight of 603.78 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 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-(piperidine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 56650700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).