N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

C24H24F5N3O4 — CID 163200505

IUPACN-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2cc(F)c(C(=O)N[C@H]3CCCC(F)(F)[C@H]3O)cc21
InChIInChI=1S/C24H24F5N3O4/c1-12(2)31-18-10-15(21(34)30-17-7-4-8-24(28,29)20(17)33)16(25)11-19(18)32(23(31)35)13-5-3-6-14(9-13)36-22(26)27/h3,5-6,9-12,17,20,22,33H,4,7-8H2,1-2H3,(H,30,34)/t17-,20-/m0/s1
InChIKeyXJBLFTSBDOHGPY-PXNSSMCTSA-N
MW513.46 g/mol
LogP4.39
Rot. Bonds6

About N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 163200505) has the molecular formula C24H24F5N3O4 and a molecular weight of 513.46 g/mol. Its IUPAC name is N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID163200505
Molecular FormulaC24H24F5N3O4
Molecular Weight513.46 g/mol
Exact Mass513.17
IUPAC NameN-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2cc(F)c(C(=O)N[C@H]3CCCC(F)(F)[C@H]3O)cc21
InChIInChI=1S/C24H24F5N3O4/c1-12(2)31-18-10-15(21(34)30-17-7-4-8-24(28,29)20(17)33)16(25)11-19(18)32(23(31)35)13-5-3-6-14(9-13)36-22(26)27/h3,5-6,9-12,17,20,22,33H,4,7-8H2,1-2H3,(H,30,34)/t17-,20-/m0/s1
InChIKeyXJBLFTSBDOHGPY-PXNSSMCTSA-N
XLogP4.39
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (CID 163200505) is N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2cc(F)c(C(=O)N[C@H]3CCCC(F)(F)[C@H]3O)cc21.
What is the InChIKey of N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is XJBLFTSBDOHGPY-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H24F5N3O4/c1-12(2)31-18-10-15(21(34)30-17-7-4-8-24(28,29)20(17)33)16(25)11-19(18)32(23(31)35)13-5-3-6-14(9-13)36-22(26)27/h3,5-6,9-12,17,20,22,33H,4,7-8H2,1-2H3,(H,30,34)/t17-,20-/m0/s1.
What are the key properties of N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 513.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3,3-difluoro-2-hydroxycyclohexyl]-1-[3-(difluoromethoxy)phenyl]-6-fluoro-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 163200505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).