(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one

C31H22ClF8NO3 — CID 123838132

IUPAC(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one
SMILESCC(F)(F)c1cc(C(=O)C[C@](Cc2ccc(O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C31H22ClF8NO3/c1-29(37,38)24-10-18(4-8-25(24)34)26(43)15-30(27-9-5-20(32)16-41-27,14-17-2-6-22(42)7-3-17)19-11-21(33)13-23(12-19)44-31(39,40)28(35)36/h2-13,16,28,42H,14-15H2,1H3/t30-/m1/s1
InChIKeyWZIPQQFQVBMWOW-SSEXGKCCSA-N
MW643.96 g/mol
LogP8.87
Rot. Bonds11

About (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one

(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one (PubChem CID 123838132) has the molecular formula C31H22ClF8NO3 and a molecular weight of 643.96 g/mol. Its IUPAC name is (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one
PubChem CID123838132
Molecular FormulaC31H22ClF8NO3
Molecular Weight643.96 g/mol
Exact Mass643.12
IUPAC Name(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one
SMILESCC(F)(F)c1cc(C(=O)C[C@](Cc2ccc(O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C31H22ClF8NO3/c1-29(37,38)24-10-18(4-8-25(24)34)26(43)15-30(27-9-5-20(32)16-41-27,14-17-2-6-22(42)7-3-17)19-11-21(33)13-23(12-19)44-31(39,40)28(35)36/h2-13,16,28,42H,14-15H2,1H3/t30-/m1/s1
InChIKeyWZIPQQFQVBMWOW-SSEXGKCCSA-N
XLogP8.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.96
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one with MolForge

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Related Compounds

3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-2-yl)benzoic acid
CID 11235389
N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58921211
3-[2-(5-Chloro-2-phenylmethoxyphenyl)-3-pyridinyl]benzoic acid
CID 44410931
2-[4-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]phenoxy]-1-(4-fluorophenyl)ethanone
CID 1484806
2-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylic Acid
CID 10344512
5-[3-Chloro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046872
5-[3-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16047088
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048355
4-Chloro-1-(2,6-difluorophenyl)-4-[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]butan-1-one
CID 18436935
2-(4-Chlorophenyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-4-carboxylic acid
CID 20443940
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940110
Methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]benzoate
CID 57421273

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one?
The IUPAC name of (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one (CID 123838132) is (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one.
What is the SMILES notation for (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one?
The canonical SMILES for (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one is CC(F)(F)c1cc(C(=O)C[C@](Cc2ccc(O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)ccc1F.
What is the InChIKey of (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one?
The InChIKey is WZIPQQFQVBMWOW-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H22ClF8NO3/c1-29(37,38)24-10-18(4-8-25(24)34)26(43)15-30(27-9-5-20(32)16-41-27,14-17-2-6-22(42)7-3-17)19-11-21(33)13-23(12-19)44-31(39,40)28(35)36/h2-13,16,28,42H,14-15H2,1H3/t30-/m1/s1.
What are the key properties of (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one?
(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one has a molecular weight of 643.96 g/mol, XLogP of 8.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one is sourced from PubChem (CID 123838132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).