4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C31H34F2N4O2 — CID 170058495

IUPAC4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESC=C1CCCC(c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)N1c1ccc(F)c(F)c1
InChIInChI=1S/C31H34F2N4O2/c1-18-6-5-7-29(36(18)23-11-14-25(32)26(33)17-23)31-34-27-16-21(30-19(2)35-39-20(30)3)8-15-28(27)37(31)22-9-12-24(38-4)13-10-22/h8,11,14-17,22,24,29H,1,5-7,9-10,12-13H2,2-4H3
InChIKeyJOUMFZSLBHJNLY-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.96
Rot. Bonds5

About 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 170058495) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID170058495
Molecular FormulaC31H34F2N4O2
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESC=C1CCCC(c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)N1c1ccc(F)c(F)c1
InChIInChI=1S/C31H34F2N4O2/c1-18-6-5-7-29(36(18)23-11-14-25(32)26(33)17-23)31-34-27-16-21(30-19(2)35-39-20(30)3)8-15-28(27)37(31)22-9-12-24(38-4)13-10-22/h8,11,14-17,22,24,29H,1,5-7,9-10,12-13H2,2-4H3
InChIKeyJOUMFZSLBHJNLY-UHFFFAOYSA-N
XLogP7.96
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 175108246
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457368
(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-methylimidazolidin-2-one
CID 171414189
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one
CID 177380219
[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 177380217
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxaspiro[3.5]nonan-7-yl)benzimidazol-2-yl]piperidin-2-one
CID 171414195
(6R)-6-[1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 171414140
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxycyclobutyl)benzimidazol-2-yl]piperidin-2-one
CID 162058343
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457333
(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one;(6S)-6-[1-(3,3-difluorocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 159759849

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 170058495) is 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is C=C1CCCC(c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)N1c1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is JOUMFZSLBHJNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c1-18-6-5-7-29(36(18)23-11-14-25(32)26(33)17-23)31-34-27-16-21(30-19(2)35-39-20(30)3)8-15-28(27)37(31)22-9-12-24(38-4)13-10-22/h8,11,14-17,22,24,29H,1,5-7,9-10,12-13H2,2-4H3.
What are the key properties of 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 532.64 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 170058495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).