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

C29H35FN6O3 — CID 56655160

IUPAC4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNC(=O)C4)cc32)CC1
InChIInChI=1S/C29H35FN6O3/c1-18(2)32-27(38)21-6-10-23(11-7-21)36-25-15-19(16-35-14-13-31-26(37)17-35)3-12-24(25)33-29(36)34-28(39)20-4-8-22(30)9-5-20/h3-5,8-9,12,15,18,21,23H,6-7,10-11,13-14,16-17H2,1-2H3,(H,31,37)(H,32,38)(H,33,34,39)
InChIKeyUJMIGAWOYMIDQE-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.62
Rot. Bonds7

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

4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (PubChem CID 56655160) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
PubChem CID56655160
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNC(=O)C4)cc32)CC1
InChIInChI=1S/C29H35FN6O3/c1-18(2)32-27(38)21-6-10-23(11-7-21)36-25-15-19(16-35-14-13-31-26(37)17-35)3-12-24(25)33-29(36)34-28(39)20-4-8-22(30)9-5-20/h3-5,8-9,12,15,18,21,23H,6-7,10-11,13-14,16-17H2,1-2H3,(H,31,37)(H,32,38)(H,33,34,39)
InChIKeyUJMIGAWOYMIDQE-UHFFFAOYSA-N
XLogP3.62
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.62
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-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide (CID 56655160) is 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNC(=O)C4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
The InChIKey is UJMIGAWOYMIDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-18(2)32-27(38)21-6-10-23(11-7-21)36-25-15-19(16-35-14-13-31-26(37)17-35)3-12-24(25)33-29(36)34-28(39)20-4-8-22(30)9-5-20/h3-5,8-9,12,15,18,21,23H,6-7,10-11,13-14,16-17H2,1-2H3,(H,31,37)(H,32,38)(H,33,34,39).
What are the key properties of 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide has a molecular weight of 534.64 g/mol, XLogP of 3.62, 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-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 56655160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).