2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide

C28H23F6N3O5 — CID 168943166

IUPAC2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(C2CCCNC2)cc1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)OC(F)(F)O2
InChIInChI=1S/C28H23F6N3O5/c1-40-22-7-4-14(15-3-2-8-35-13-15)9-18(22)26(39)37-21-12-24-23(41-28(33,34)42-24)11-17(21)25(38)36-16-5-6-20(29)19(10-16)27(30,31)32/h4-7,9-12,15,35H,2-3,8,13H2,1H3,(H,36,38)(H,37,39)
InChIKeyALGICDRPQICILP-UHFFFAOYSA-N
MW595.50 g/mol
LogP6.15
Rot. Bonds6

About 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide

2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide (PubChem CID 168943166) has the molecular formula C28H23F6N3O5 and a molecular weight of 595.50 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide
PubChem CID168943166
Molecular FormulaC28H23F6N3O5
Molecular Weight595.50 g/mol
Exact Mass595.15
IUPAC Name2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(C2CCCNC2)cc1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)OC(F)(F)O2
InChIInChI=1S/C28H23F6N3O5/c1-40-22-7-4-14(15-3-2-8-35-13-15)9-18(22)26(39)37-21-12-24-23(41-28(33,34)42-24)11-17(21)25(38)36-16-5-6-20(29)19(10-16)27(30,31)32/h4-7,9-12,15,35H,2-3,8,13H2,1H3,(H,36,38)(H,37,39)
InChIKeyALGICDRPQICILP-UHFFFAOYSA-N
XLogP6.15
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.50
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 168943128
2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide
CID 178008813
(2S,3S)-2,3-dihydroxybutanedioic acid;methyl 2-methoxy-5-piperidin-3-ylbenzoate
CID 18448506
3-[[5-[2-fluoro-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 168943116
3-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 84705043
N-[4-[(5-chloro-2-methoxybenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781948
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-piperidin-3-ylbutanamide
CID 119709850
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(5-iodo-2-methoxybenzoyl)amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943233
(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 162471999
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzamide
CID 26954091
[2-methoxy-5-(trifluoromethyl)phenyl]-piperidin-3-ylmethanone
CID 82550498
2-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylbenzamide
CID 60615705

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide (CID 168943166) is 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide is COc1ccc(C2CCCNC2)cc1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ALGICDRPQICILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O5/c1-40-22-7-4-14(15-3-2-8-35-13-15)9-18(22)26(39)37-21-12-24-23(41-28(33,34)42-24)11-17(21)25(38)36-16-5-6-20(29)19(10-16)27(30,31)32/h4-7,9-12,15,35H,2-3,8,13H2,1H3,(H,36,38)(H,37,39).
What are the key properties of 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 595.50 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168943166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).