1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone

C31H26ClF6N3O2 — CID 118431744

IUPAC1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC=C(c2cccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c2)CC1
InChIInChI=1S/C31H26ClF6N3O2/c32-24-11-4-5-12-25(24)41-26(19-27(39-41)29(43,30(33,34)35)31(36,37)38)23-10-6-9-22(18-23)21-13-15-40(16-14-21)28(42)17-20-7-2-1-3-8-20/h1-13,18,26,43H,14-17,19H2
InChIKeyHQBSOWZFQPHKCI-UHFFFAOYSA-N
MW622.01 g/mol
LogP7.36
Rot. Bonds6

About 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone

1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone (PubChem CID 118431744) has the molecular formula C31H26ClF6N3O2 and a molecular weight of 622.01 g/mol. Its IUPAC name is 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone
PubChem CID118431744
Molecular FormulaC31H26ClF6N3O2
Molecular Weight622.01 g/mol
Exact Mass621.16
IUPAC Name1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC=C(c2cccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c2)CC1
InChIInChI=1S/C31H26ClF6N3O2/c32-24-11-4-5-12-25(24)41-26(19-27(39-41)29(43,30(33,34)35)31(36,37)38)23-10-6-9-22(18-23)21-13-15-40(16-14-21)28(42)17-20-7-2-1-3-8-20/h1-13,18,26,43H,14-17,19H2
InChIKeyHQBSOWZFQPHKCI-UHFFFAOYSA-N
XLogP7.36
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.01
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone (CID 118431744) is 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CC=C(c2cccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c2)CC1.
What is the InChIKey of 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone?
The InChIKey is HQBSOWZFQPHKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF6N3O2/c32-24-11-4-5-12-25(24)41-26(19-27(39-41)29(43,30(33,34)35)31(36,37)38)23-10-6-9-22(18-23)21-13-15-40(16-14-21)28(42)17-20-7-2-1-3-8-20/h1-13,18,26,43H,14-17,19H2.
What are the key properties of 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone?
1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone has a molecular weight of 622.01 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone is sourced from PubChem (CID 118431744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).