5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

C30H22ClF3N2O3S — CID 58034889

IUPAC5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(c1ccc(Sc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C30H22ClF3N2O3S/c31-21-6-8-22(9-7-21)36(17-18-1-2-18)23-10-13-26(35-16-23)28(37)19-3-14-27(25(15-19)29(38)39)40-24-11-4-20(5-12-24)30(32,33)34/h3-16,18H,1-2,17H2,(H,38,39)
InChIKeyMIYHASSQFAZKPV-UHFFFAOYSA-N
MW583.03 g/mol
LogP8.38
Rot. Bonds9

About 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 58034889) has the molecular formula C30H22ClF3N2O3S and a molecular weight of 583.03 g/mol. Its IUPAC name is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID58034889
Molecular FormulaC30H22ClF3N2O3S
Molecular Weight583.03 g/mol
Exact Mass582.10
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(c1ccc(Sc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C30H22ClF3N2O3S/c31-21-6-8-22(9-7-21)36(17-18-1-2-18)23-10-13-26(35-16-23)28(37)19-3-14-27(25(15-19)29(38)39)40-24-11-4-20(5-12-24)30(32,33)34/h3-16,18H,1-2,17H2,(H,38,39)
InChIKeyMIYHASSQFAZKPV-UHFFFAOYSA-N
XLogP8.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.03
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 58034889) is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is O=C(c1ccc(Sc2ccc(C(F)(F)F)cc2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is MIYHASSQFAZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N2O3S/c31-21-6-8-22(9-7-21)36(17-18-1-2-18)23-10-13-26(35-16-23)28(37)19-3-14-27(25(15-19)29(38)39)40-24-11-4-20(5-12-24)30(32,33)34/h3-16,18H,1-2,17H2,(H,38,39).
What are the key properties of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 583.03 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 58034889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).