benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate

C35H29F3N2O2S — CID 68877192

IUPACbenzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Sc2cccc(-c3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)c2)CC1
InChIInChI=1S/C35H29F3N2O2S/c36-35(37,38)32-14-6-13-31-30(15-18-39-33(31)32)27-11-4-9-25(21-27)26-10-5-12-29(22-26)43-28-16-19-40(20-17-28)34(41)42-23-24-7-2-1-3-8-24/h1-15,18,21-22,28H,16-17,19-20,23H2
InChIKeyYWSKTMKEHLXONK-UHFFFAOYSA-N
MW598.69 g/mol
LogP9.48
Rot. Bonds6

About benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate

benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate (PubChem CID 68877192) has the molecular formula C35H29F3N2O2S and a molecular weight of 598.69 g/mol. Its IUPAC name is benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate
PubChem CID68877192
Molecular FormulaC35H29F3N2O2S
Molecular Weight598.69 g/mol
Exact Mass598.19
IUPAC Namebenzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Sc2cccc(-c3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)c2)CC1
InChIInChI=1S/C35H29F3N2O2S/c36-35(37,38)32-14-6-13-31-30(15-18-39-33(31)32)27-11-4-9-25(21-27)26-10-5-12-29(22-26)43-28-16-19-40(20-17-28)34(41)42-23-24-7-2-1-3-8-24/h1-15,18,21-22,28H,16-17,19-20,23H2
InChIKeyYWSKTMKEHLXONK-UHFFFAOYSA-N
XLogP9.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate (CID 68877192) is benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Sc2cccc(-c3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)c2)CC1.
What is the InChIKey of benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate?
The InChIKey is YWSKTMKEHLXONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N2O2S/c36-35(37,38)32-14-6-13-31-30(15-18-39-33(31)32)27-11-4-9-25(21-27)26-10-5-12-29(22-26)43-28-16-19-40(20-17-28)34(41)42-23-24-7-2-1-3-8-24/h1-15,18,21-22,28H,16-17,19-20,23H2.
What are the key properties of benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate?
benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate has a molecular weight of 598.69 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 68877192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).