5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane

C24H31F2N3O2S — CID 158770711

IUPAC5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
SMILESCO[C@@H](C)Cn1c(C2CCC(F)(F)CC2)nc2ccc(-c3cc(C)c(=O)n(C)c3)cc21.S
InChIInChI=1S/C24H29F2N3O2.H2S/c1-15-11-19(14-28(3)23(15)30)18-5-6-20-21(12-18)29(13-16(2)31-4)22(27-20)17-7-9-24(25,26)10-8-17;/h5-6,11-12,14,16-17H,7-10,13H2,1-4H3;1H2/t16-;/m0./s1
InChIKeyIPVCVLQZOFHTFN-NTISSMGPSA-N
MW463.59 g/mol
LogP5.15
Rot. Bonds5

About 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane

5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane (PubChem CID 158770711) has the molecular formula C24H31F2N3O2S and a molecular weight of 463.59 g/mol. Its IUPAC name is 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane.

Molecular Properties

Compound Name5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
PubChem CID158770711
Molecular FormulaC24H31F2N3O2S
Molecular Weight463.59 g/mol
Exact Mass463.21
IUPAC Name5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
SMILESCO[C@@H](C)Cn1c(C2CCC(F)(F)CC2)nc2ccc(-c3cc(C)c(=O)n(C)c3)cc21.S
InChIInChI=1S/C24H29F2N3O2.H2S/c1-15-11-19(14-28(3)23(15)30)18-5-6-20-21(12-18)29(13-16(2)31-4)22(27-20)17-7-9-24(25,26)10-8-17;/h5-6,11-12,14,16-17H,7-10,13H2,1-4H3;1H2/t16-;/m0./s1
InChIKeyIPVCVLQZOFHTFN-NTISSMGPSA-N
XLogP5.15
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane?
The IUPAC name of 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane (CID 158770711) is 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane.
What is the SMILES notation for 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane?
The canonical SMILES for 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane is CO[C@@H](C)Cn1c(C2CCC(F)(F)CC2)nc2ccc(-c3cc(C)c(=O)n(C)c3)cc21.S.
What is the InChIKey of 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane?
The InChIKey is IPVCVLQZOFHTFN-NTISSMGPSA-N. The full InChI is InChI=1S/C24H29F2N3O2.H2S/c1-15-11-19(14-28(3)23(15)30)18-5-6-20-21(12-18)29(13-16(2)31-4)22(27-20)17-7-9-24(25,26)10-8-17;/h5-6,11-12,14,16-17H,7-10,13H2,1-4H3;1H2/t16-;/m0./s1.
What are the key properties of 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane?
5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane has a molecular weight of 463.59 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane is sourced from PubChem (CID 158770711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).