2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C18H11ClF3N3O2 — CID 118307577

IUPAC2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)ccc1Cl
InChIInChI=1S/C18H11ClF3N3O2/c19-14-5-4-11(9-13(14)16(26)27)10-2-1-3-12(8-10)24-17-23-7-6-15(25-17)18(20,21)22/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyLUJNFQJOIXHGGA-UHFFFAOYSA-N
MW393.75 g/mol
LogP5.26
Rot. Bonds4

About 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307577) has the molecular formula C18H11ClF3N3O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307577
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Name2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)ccc1Cl
InChIInChI=1S/C18H11ClF3N3O2/c19-14-5-4-11(9-13(14)16(26)27)10-2-1-3-12(8-10)24-17-23-7-6-15(25-17)18(20,21)22/h1-9H,(H,26,27)(H,23,24,25)
InChIKeyLUJNFQJOIXHGGA-UHFFFAOYSA-N
XLogP5.26
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.75
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mln8054
CID 11712649
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11655501
3-(9-chloro-6-oxo-6,7-dihydro-5H-benzo[b]pyrimido[4,5-d]azepin-2-ylamino)-benzoic acid
CID 56946586
3-[[4-(2-Chloroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 71451643
3-[[4-(2-Chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 71462371
2,4-Dichloro-3-(8-methyl-7-oxo-2-phenylamino-7,8-dihydro-pyrido[2,3-d]pyrimidin-6-yl)-benzoic acid
CID 44390985
4-[2-[(3-Chlorophenyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453828
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate
CID 72199464
4-[2-(3-Phenylanilino)pyrimidin-4-yl]benzoic acid
CID 145963006
4-(2-Anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164614684
2-(2-(2-Chlorophenyl)pyrimidin-5-ylamino)-5-cyclopropylbenzoic acid
CID 56968470

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307577) is 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is LUJNFQJOIXHGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c19-14-5-4-11(9-13(14)16(26)27)10-2-1-3-12(8-10)24-17-23-7-6-15(25-17)18(20,21)22/h1-9H,(H,26,27)(H,23,24,25).
What are the key properties of 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 393.75 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).