3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

C31H24ClF6N3O3 — CID 71472272

IUPAC3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1Cl
InChIInChI=1S/C31H24ClF6N3O3/c1-17-12-20(30(33,34)35)5-7-23(17)24-8-6-22(14-26(24)32)40-15-18-2-4-21(31(36,37)38)13-25(18)19-3-9-27(41-16-19)29(44)39-11-10-28(42)43/h2-9,12-14,16,40H,10-11,15H2,1H3,(H,39,44)(H,42,43)
InChIKeyGPKUFXAKPUJEDG-UHFFFAOYSA-N
MW635.99 g/mol
LogP8.23
Rot. Bonds9

About 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71472272) has the molecular formula C31H24ClF6N3O3 and a molecular weight of 635.99 g/mol. Its IUPAC name is 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71472272
Molecular FormulaC31H24ClF6N3O3
Molecular Weight635.99 g/mol
Exact Mass635.14
IUPAC Name3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1Cl
InChIInChI=1S/C31H24ClF6N3O3/c1-17-12-20(30(33,34)35)5-7-23(17)24-8-6-22(14-26(24)32)40-15-18-2-4-21(31(36,37)38)13-25(18)19-3-9-27(41-16-19)29(44)39-11-10-28(42)43/h2-9,12-14,16,40H,10-11,15H2,1H3,(H,39,44)(H,42,43)
InChIKeyGPKUFXAKPUJEDG-UHFFFAOYSA-N
XLogP8.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.99
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71472272) is 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1ccc(NCc2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1Cl.
What is the InChIKey of 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is GPKUFXAKPUJEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF6N3O3/c1-17-12-20(30(33,34)35)5-7-23(17)24-8-6-22(14-26(24)32)40-15-18-2-4-21(31(36,37)38)13-25(18)19-3-9-27(41-16-19)29(44)39-11-10-28(42)43/h2-9,12-14,16,40H,10-11,15H2,1H3,(H,39,44)(H,42,43).
What are the key properties of 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 635.99 g/mol, XLogP of 8.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[[3-chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71472272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).