2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane

C26H18ClF6N3O2 — CID 144977338

IUPAC2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)cc1Cl
InChIInChI=1S/C24H12ClF6N3O2.C2H6/c25-17-9-13(4-6-16(17)22(35)36)12-2-1-3-14(8-12)21-33-18(10-20(34-21)24(29,30)31)15-5-7-19(32-11-15)23(26,27)28;1-2/h1-11H,(H,35,36);1-2H3
InChIKeyKJEKBYWOPSMNTO-UHFFFAOYSA-N
MW553.89 g/mol
LogP8.29
Rot. Bonds4

About 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane

2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane (PubChem CID 144977338) has the molecular formula C26H18ClF6N3O2 and a molecular weight of 553.89 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane.

Molecular Properties

Compound Name2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
PubChem CID144977338
Molecular FormulaC26H18ClF6N3O2
Molecular Weight553.89 g/mol
Exact Mass553.10
IUPAC Name2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
SMILESCC.O=C(O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)cc1Cl
InChIInChI=1S/C24H12ClF6N3O2.C2H6/c25-17-9-13(4-6-16(17)22(35)36)12-2-1-3-14(8-12)21-33-18(10-20(34-21)24(29,30)31)15-5-7-19(32-11-15)23(26,27)28;1-2/h1-11H,(H,35,36);1-2H3
InChIKeyKJEKBYWOPSMNTO-UHFFFAOYSA-N
XLogP8.29
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.89
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane with MolForge

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Related Compounds

4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
CID 117964962
4-[2-[(3-Chlorophenyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453828
4-[6-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid
CID 122184171
2-Chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73297067
4-(4-Amino-6-(4-(1-(2-(dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)pyrimidin-5-yl)benzoic acid
CID 89442898
2-Chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307577
US9969726, Example 116
CID 118577130
US9969726, Example 70
CID 118577155
US9969726, Example 69
CID 118577294
US9969726, Example 97
CID 118586367
US9969726, Example 98
CID 118586368
US9969726, Example 110
CID 118586564

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane?
The IUPAC name of 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane (CID 144977338) is 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane.
What is the SMILES notation for 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane?
The canonical SMILES for 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane is CC.O=C(O)c1ccc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane?
The InChIKey is KJEKBYWOPSMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClF6N3O2.C2H6/c25-17-9-13(4-6-16(17)22(35)36)12-2-1-3-14(8-12)21-33-18(10-20(34-21)24(29,30)31)15-5-7-19(32-11-15)23(26,27)28;1-2/h1-11H,(H,35,36);1-2H3.
What are the key properties of 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane?
2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane has a molecular weight of 553.89 g/mol, XLogP of 8.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane is sourced from PubChem (CID 144977338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).