4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide

C29H37FN6O2 — CID 56654816

IUPAC4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNCC4)cc32)CC1
InChIInChI=1S/C29H37FN6O2/c1-19(2)32-27(37)22-6-10-24(11-7-22)36-26-17-20(18-35-15-13-31-14-16-35)3-12-25(26)33-29(36)34-28(38)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24,31H,6-7,10-11,13-16,18H2,1-2H3,(H,32,37)(H,33,34,38)
InChIKeyMXTFYVDIIASLIO-UHFFFAOYSA-N
MW520.65 g/mol
LogP4.09
Rot. Bonds7

About 4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide

4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (PubChem CID 56654816) has the molecular formula C29H37FN6O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is 4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
PubChem CID56654816
Molecular FormulaC29H37FN6O2
Molecular Weight520.65 g/mol
Exact Mass520.30
IUPAC Name4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNCC4)cc32)CC1
InChIInChI=1S/C29H37FN6O2/c1-19(2)32-27(37)22-6-10-24(11-7-22)36-26-17-20(18-35-15-13-31-14-16-35)3-12-25(26)33-29(36)34-28(38)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24,31H,6-7,10-11,13-16,18H2,1-2H3,(H,32,37)(H,33,34,38)
InChIKeyMXTFYVDIIASLIO-UHFFFAOYSA-N
XLogP4.09
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.09
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-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (CID 56654816) is 4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNCC4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The InChIKey is MXTFYVDIIASLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O2/c1-19(2)32-27(37)22-6-10-24(11-7-22)36-26-17-20(18-35-15-13-31-14-16-35)3-12-25(26)33-29(36)34-28(38)21-4-8-23(30)9-5-21/h3-5,8-9,12,17,19,22,24,31H,6-7,10-11,13-16,18H2,1-2H3,(H,32,37)(H,33,34,38).
What are the key properties of 4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide has a molecular weight of 520.65 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(piperazin-1-ylmethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 56654816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).