N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide

C23H21ClF3NO5S — CID 175179998

IUPACN-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CO)C(=O)NC2=CC=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1
InChIInChI=1S/C23H21ClF3NO5S/c1-34(31,32)18-10-7-15(8-11-18)19(14-29)21(30)28-17-9-12-20(16-5-3-2-4-6-16)22(24,13-17)33-23(25,26)27/h2-12,19,29H,13-14H2,1H3,(H,28,30)
InChIKeyWMWMSDDJTXPBEG-UHFFFAOYSA-N
MW515.94 g/mol
LogP4.12
Rot. Bonds7

About N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide

N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 175179998) has the molecular formula C23H21ClF3NO5S and a molecular weight of 515.94 g/mol. Its IUPAC name is N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
PubChem CID175179998
Molecular FormulaC23H21ClF3NO5S
Molecular Weight515.94 g/mol
Exact Mass515.08
IUPAC NameN-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CO)C(=O)NC2=CC=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1
InChIInChI=1S/C23H21ClF3NO5S/c1-34(31,32)18-10-7-15(8-11-18)19(14-29)21(30)28-17-9-12-20(16-5-3-2-4-6-16)22(24,13-17)33-23(25,26)27/h2-12,19,29H,13-14H2,1H3,(H,28,30)
InChIKeyWMWMSDDJTXPBEG-UHFFFAOYSA-N
XLogP4.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.94
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
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
N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 175123735
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-[2-(trifluoromethoxy)phenyl]phenyl]-3-methoxy-2-(4-methylsulfonylphenyl)propanamide
CID 157046219
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
CID 154674341
(2S)-N-(1-aminocyclopropyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 71096940
4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide
CID 52652803
3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid
CID 122174175
methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
CID 175052038

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide (CID 175179998) is N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide is CS(=O)(=O)c1ccc(C(CO)C(=O)NC2=CC=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1.
What is the InChIKey of N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is WMWMSDDJTXPBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO5S/c1-34(31,32)18-10-7-15(8-11-18)19(14-29)21(30)28-17-9-12-20(16-5-3-2-4-6-16)22(24,13-17)33-23(25,26)27/h2-12,19,29H,13-14H2,1H3,(H,28,30).
What are the key properties of N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide?
N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 515.94 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 175179998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).