(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide

C29H35F2N3O3 — CID 126962419

IUPAC(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide
SMILESCO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)NC1CCC(O)CC1)C1CCCCC1
InChIInChI=1S/C29H35F2N3O3/c1-37-27(19-10-6-3-7-11-19)28-33-24-16-22(30)23(31)17-25(24)34(28)26(18-8-4-2-5-9-18)29(36)32-20-12-14-21(35)15-13-20/h3,6-7,10-11,16-18,20-21,26-27,35H,2,4-5,8-9,12-15H2,1H3,(H,32,36)/t20?,21?,26-,27+/m0/s1
InChIKeyJJRPVOCGGUAZIT-POJDZPRESA-N
MW511.61 g/mol
LogP5.59
Rot. Bonds7

About (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide

(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide (PubChem CID 126962419) has the molecular formula C29H35F2N3O3 and a molecular weight of 511.61 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide
PubChem CID126962419
Molecular FormulaC29H35F2N3O3
Molecular Weight511.61 g/mol
Exact Mass511.26
IUPAC Name(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide
SMILESCO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)NC1CCC(O)CC1)C1CCCCC1
InChIInChI=1S/C29H35F2N3O3/c1-37-27(19-10-6-3-7-11-19)28-33-24-16-22(30)23(31)17-25(24)34(28)26(18-8-4-2-5-9-18)29(36)32-20-12-14-21(35)15-13-20/h3,6-7,10-11,16-18,20-21,26-27,35H,2,4-5,8-9,12-15H2,1H3,(H,32,36)/t20?,21?,26-,27+/m0/s1
InChIKeyJJRPVOCGGUAZIT-POJDZPRESA-N
XLogP5.59
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide?
The IUPAC name of (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide (CID 126962419) is (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide?
The canonical SMILES for (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide is CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)NC1CCC(O)CC1)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide?
The InChIKey is JJRPVOCGGUAZIT-POJDZPRESA-N. The full InChI is InChI=1S/C29H35F2N3O3/c1-37-27(19-10-6-3-7-11-19)28-33-24-16-22(30)23(31)17-25(24)34(28)26(18-8-4-2-5-9-18)29(36)32-20-12-14-21(35)15-13-20/h3,6-7,10-11,16-18,20-21,26-27,35H,2,4-5,8-9,12-15H2,1H3,(H,32,36)/t20?,21?,26-,27+/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide?
(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide has a molecular weight of 511.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]-N-(4-hydroxycyclohexyl)acetamide is sourced from PubChem (CID 126962419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).