N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide

C25H21Cl2F6NO5S — CID 175174479

IUPACN-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CO)C(=O)NC2(C(O)(C(F)(F)F)C(F)(F)F)C=C(Cl)C(c3ccccc3)=C(Cl)C2)cc1
InChIInChI=1S/C25H21Cl2F6NO5S/c1-40(38,39)16-9-7-14(8-10-16)17(13-35)21(36)34-22(23(37,24(28,29)30)25(31,32)33)11-18(26)20(19(27)12-22)15-5-3-2-4-6-15/h2-11,17,35,37H,12-13H2,1H3,(H,34,36)
InChIKeyOZGVKVLYAVENKQ-UHFFFAOYSA-N
MW632.41 g/mol
LogP5.05
Rot. Bonds7

About N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide

N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 175174479) has the molecular formula C25H21Cl2F6NO5S and a molecular weight of 632.41 g/mol. Its IUPAC name is N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
PubChem CID175174479
Molecular FormulaC25H21Cl2F6NO5S
Molecular Weight632.41 g/mol
Exact Mass631.04
IUPAC NameN-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CO)C(=O)NC2(C(O)(C(F)(F)F)C(F)(F)F)C=C(Cl)C(c3ccccc3)=C(Cl)C2)cc1
InChIInChI=1S/C25H21Cl2F6NO5S/c1-40(38,39)16-9-7-14(8-10-16)17(13-35)21(36)34-22(23(37,24(28,29)30)25(31,32)33)11-18(26)20(19(27)12-22)15-5-3-2-4-6-15/h2-11,17,35,37H,12-13H2,1H3,(H,34,36)
InChIKeyOZGVKVLYAVENKQ-UHFFFAOYSA-N
XLogP5.05
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.41
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
CID 175179998
N-(3,5-dichloro-1-ethylsulfonyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-(5-methylsulfonyl-2-pyridinyl)acetamide
CID 175131010
3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid
CID 122174175
(2S)-N-(1-aminocyclopropyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 71096940
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
N-[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-(1,3-dioxoisoindol-2-yl)-2-(4-methylsulfonylphenyl)propanamide
CID 175185920
[3-(4-chlorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopenta-2,4-dien-1-yl]methanol
CID 23370312
6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
CID 58110176
bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)
CID 155887667
methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
CID 154674341
(2S)-N-[cyano(phenyl)methyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 15985697

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide (CID 175174479) is N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide is CS(=O)(=O)c1ccc(C(CO)C(=O)NC2(C(O)(C(F)(F)F)C(F)(F)F)C=C(Cl)C(c3ccccc3)=C(Cl)C2)cc1.
What is the InChIKey of N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is OZGVKVLYAVENKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F6NO5S/c1-40(38,39)16-9-7-14(8-10-16)17(13-35)21(36)34-22(23(37,24(28,29)30)25(31,32)33)11-18(26)20(19(27)12-22)15-5-3-2-4-6-15/h2-11,17,35,37H,12-13H2,1H3,(H,34,36).
What are the key properties of N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide?
N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 632.41 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 175174479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).