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

C34H45FN6O3 — CID 66728722

IUPAC4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5CCNCC5)CC4)c3c2)CC1
InChIInChI=1S/C34H45FN6O3/c1-34(2,44)26-13-17-39(18-14-26)22-23-3-12-29-30(21-23)41(33(37-29)38-31(42)24-4-8-27(35)9-5-24)28-10-6-25(7-11-28)32(43)40-19-15-36-16-20-40/h3-5,8-9,12,21,25-26,28,36,44H,6-7,10-11,13-20,22H2,1-2H3,(H,37,38,42)
InChIKeyOXTSALNOPXJZRX-UHFFFAOYSA-N
MW604.77 g/mol
LogP4.57
Rot. Bonds7

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

4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide (PubChem CID 66728722) has the molecular formula C34H45FN6O3 and a molecular weight of 604.77 g/mol. Its IUPAC name is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-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-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide
PubChem CID66728722
Molecular FormulaC34H45FN6O3
Molecular Weight604.77 g/mol
Exact Mass604.35
IUPAC Name4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5CCNCC5)CC4)c3c2)CC1
InChIInChI=1S/C34H45FN6O3/c1-34(2,44)26-13-17-39(18-14-26)22-23-3-12-29-30(21-23)41(33(37-29)38-31(42)24-4-8-27(35)9-5-24)28-10-6-25(7-11-28)32(43)40-19-15-36-16-20-40/h3-5,8-9,12,21,25-26,28,36,44H,6-7,10-11,13-20,22H2,1-2H3,(H,37,38,42)
InChIKeyOXTSALNOPXJZRX-UHFFFAOYSA-N
XLogP4.57
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.77
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 57345941
CID 57345941
CID 24762177
CID 24762177
CID 56965952
CID 56965952
CID 10142476
CID 10142476
CID 56650031
CID 56650031
CID 56650355
CID 56650355
CID 56650694
CID 56650694
CID 56653076
CID 56653076
CID 57329726
CID 57329726
CID 60195911
CID 60195911
CID 60195912
CID 60195912
CID 60196002
CID 60196002

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-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-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide (CID 66728722) is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-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-(piperazine-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-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide is CC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5CCNCC5)CC4)c3c2)CC1.
What is the InChIKey of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The InChIKey is OXTSALNOPXJZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6O3/c1-34(2,44)26-13-17-39(18-14-26)22-23-3-12-29-30(21-23)41(33(37-29)38-31(42)24-4-8-27(35)9-5-24)28-10-6-25(7-11-28)32(43)40-19-15-36-16-20-40/h3-5,8-9,12,21,25-26,28,36,44H,6-7,10-11,13-20,22H2,1-2H3,(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-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide has a molecular weight of 604.77 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(piperazine-1-carbonyl)cyclohexyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 66728722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).