1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid

C23H18F3NO2S — CID 22504794

IUPAC1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(SCc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)cc2)CC1
InChIInChI=1S/C23H18F3NO2S/c24-23(25,26)18-7-10-20(27-13-18)16-3-1-15(2-4-16)14-30-19-8-5-17(6-9-19)22(11-12-22)21(28)29/h1-10,13H,11-12,14H2,(H,28,29)
InChIKeyGXWZIWMQWPQHGT-UHFFFAOYSA-N
MW429.46 g/mol
LogP6.18
Rot. Bonds6

About 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 22504794) has the molecular formula C23H18F3NO2S and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID22504794
Molecular FormulaC23H18F3NO2S
Molecular Weight429.46 g/mol
Exact Mass429.10
IUPAC Name1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(SCc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)cc2)CC1
InChIInChI=1S/C23H18F3NO2S/c24-23(25,26)18-7-10-20(27-13-18)16-3-1-15(2-4-16)14-30-19-8-5-17(6-9-19)22(11-12-22)21(28)29/h1-10,13H,11-12,14H2,(H,28,29)
InChIKeyGXWZIWMQWPQHGT-UHFFFAOYSA-N
XLogP6.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid (CID 22504794) is 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(SCc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GXWZIWMQWPQHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO2S/c24-23(25,26)18-7-10-20(27-13-18)16-3-1-15(2-4-16)14-30-19-8-5-17(6-9-19)22(11-12-22)21(28)29/h1-10,13H,11-12,14H2,(H,28,29).
What are the key properties of 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 429.46 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22504794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).