4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid

C22H14ClF4N3O3 — CID 154649063

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1F
InChIInChI=1S/C22H14ClF4N3O3/c23-16-3-1-2-15(22(25,26)27)18(16)19-14(20(33-30-19)11-6-7-28-9-11)10-29-12-4-5-13(21(31)32)17(24)8-12/h1-9,28-29H,10H2,(H,31,32)
InChIKeyHQYDIXGOMHKCKO-UHFFFAOYSA-N
MW479.82 g/mol
LogP6.46
Rot. Bonds6

About 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid (PubChem CID 154649063) has the molecular formula C22H14ClF4N3O3 and a molecular weight of 479.82 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid
PubChem CID154649063
Molecular FormulaC22H14ClF4N3O3
Molecular Weight479.82 g/mol
Exact Mass479.07
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1F
InChIInChI=1S/C22H14ClF4N3O3/c23-16-3-1-2-15(22(25,26)27)18(16)19-14(20(33-30-19)11-6-7-28-9-11)10-29-12-4-5-13(21(31)32)17(24)8-12/h1-9,28-29H,10H2,(H,31,32)
InChIKeyHQYDIXGOMHKCKO-UHFFFAOYSA-N
XLogP6.46
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid (CID 154649063) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid is O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1F.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid?
The InChIKey is HQYDIXGOMHKCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O3/c23-16-3-1-2-15(22(25,26)27)18(16)19-14(20(33-30-19)11-6-7-28-9-11)10-29-12-4-5-13(21(31)32)17(24)8-12/h1-9,28-29H,10H2,(H,31,32).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid has a molecular weight of 479.82 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 154649063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).