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

C29H36FN5O4 — CID 66728897

IUPAC4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide
SMILESCC(CO)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCOCC4)cc32)CC1
InChIInChI=1S/C29H36FN5O4/c1-19(18-36)31-27(37)22-5-9-24(10-6-22)35-26-16-20(17-34-12-14-39-15-13-34)2-11-25(26)32-29(35)33-28(38)21-3-7-23(30)8-4-21/h2-4,7-8,11,16,19,22,24,36H,5-6,9-10,12-15,17-18H2,1H3,(H,31,37)(H,32,33,38)
InChIKeyFBLXFTJUZOMAPV-UHFFFAOYSA-N
MW537.64 g/mol
LogP3.49
Rot. Bonds8

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

4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide (PubChem CID 66728897) has the molecular formula C29H36FN5O4 and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide
PubChem CID66728897
Molecular FormulaC29H36FN5O4
Molecular Weight537.64 g/mol
Exact Mass537.28
IUPAC Name4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide
SMILESCC(CO)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCOCC4)cc32)CC1
InChIInChI=1S/C29H36FN5O4/c1-19(18-36)31-27(37)22-5-9-24(10-6-22)35-26-16-20(17-34-12-14-39-15-13-34)2-11-25(26)32-29(35)33-28(38)21-3-7-23(30)8-4-21/h2-4,7-8,11,16,19,22,24,36H,5-6,9-10,12-15,17-18H2,1H3,(H,31,37)(H,32,33,38)
InChIKeyFBLXFTJUZOMAPV-UHFFFAOYSA-N
XLogP3.49
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide (CID 66728897) is 4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide is CC(CO)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCOCC4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide?
The InChIKey is FBLXFTJUZOMAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4/c1-19(18-36)31-27(37)22-5-9-24(10-6-22)35-26-16-20(17-34-12-14-39-15-13-34)2-11-25(26)32-29(35)33-28(38)21-3-7-23(30)8-4-21/h2-4,7-8,11,16,19,22,24,36H,5-6,9-10,12-15,17-18H2,1H3,(H,31,37)(H,32,33,38).
What are the key properties of 4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide?
4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide has a molecular weight of 537.64 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-(1-hydroxypropan-2-ylcarbamoyl)cyclohexyl]-6-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 66728897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).