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

C29H35F2N3O2 — CID 126962410

IUPAC(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide
SMILESCO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1
InChIKeyURGAGGFDWSHABX-RRPNLBNLSA-N
MW495.61 g/mol
LogP6.62
Rot. Bonds7

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

(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide (PubChem CID 126962410) has the molecular formula C29H35F2N3O2 and a molecular weight of 495.61 g/mol. Its IUPAC name is (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide
PubChem CID126962410
Molecular FormulaC29H35F2N3O2
Molecular Weight495.61 g/mol
Exact Mass495.27
IUPAC Name(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide
SMILESCO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1
InChIKeyURGAGGFDWSHABX-RRPNLBNLSA-N
XLogP6.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide?
The IUPAC name of (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide (CID 126962410) is (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide.
What is the SMILES notation for (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide?
The canonical SMILES for (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide is CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1.
What is the InChIKey of (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide?
The InChIKey is URGAGGFDWSHABX-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1.
What are the key properties of (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide?
(2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide has a molecular weight of 495.61 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dicyclohexyl-2-[5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 126962410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).