4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid

C27H22F8N2O5 — CID 87750129

IUPAC4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21F5N2O3.C2HF3O2/c1-15-11-20(24(26,27)10-9-16-5-7-18(8-6-16)23(34)35)13-21(32-15)22(33)31-14-17-3-2-4-19(12-17)25(28,29)30;3-2(4,5)1(6)7/h2-8,11-13H,9-10,14H2,1H3,(H,31,33)(H,34,35);(H,6,7)
InChIKeyLNWFKIOFYLFVKB-UHFFFAOYSA-N
MW606.47 g/mol
LogP6.39
Rot. Bonds8

About 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87750129) has the molecular formula C27H22F8N2O5 and a molecular weight of 606.47 g/mol. Its IUPAC name is 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID87750129
Molecular FormulaC27H22F8N2O5
Molecular Weight606.47 g/mol
Exact Mass606.14
IUPAC Name4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21F5N2O3.C2HF3O2/c1-15-11-20(24(26,27)10-9-16-5-7-18(8-6-16)23(34)35)13-21(32-15)22(33)31-14-17-3-2-4-19(12-17)25(28,29)30;3-2(4,5)1(6)7/h2-8,11-13H,9-10,14H2,1H3,(H,31,33)(H,34,35);(H,6,7)
InChIKeyLNWFKIOFYLFVKB-UHFFFAOYSA-N
XLogP6.39
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.47
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 87750129) is 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LNWFKIOFYLFVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N2O3.C2HF3O2/c1-15-11-20(24(26,27)10-9-16-5-7-18(8-6-16)23(34)35)13-21(32-15)22(33)31-14-17-3-2-4-19(12-17)25(28,29)30;3-2(4,5)1(6)7/h2-8,11-13H,9-10,14H2,1H3,(H,31,33)(H,34,35);(H,6,7).
What are the key properties of 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 606.47 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87750129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).