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

C35H29F3N2O4S — CID 68877708

IUPACbenzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)(=O)c2cccc(-c3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)c2)CC1
InChIInChI=1S/C35H29F3N2O4S/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)45(42,43)28-16-19-40(20-17-28)34(41)44-23-24-7-2-1-3-8-24/h1-15,18,21-22,28H,16-17,19-20,23H2
InChIKeyDDJNOHWFVIFZLI-UHFFFAOYSA-N
MW630.69 g/mol
LogP8.16
Rot. Bonds6

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

benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 68877708) has the molecular formula C35H29F3N2O4S and a molecular weight of 630.69 g/mol. Its IUPAC name is benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID68877708
Molecular FormulaC35H29F3N2O4S
Molecular Weight630.69 g/mol
Exact Mass630.18
IUPAC Namebenzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)(=O)c2cccc(-c3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)c2)CC1
InChIInChI=1S/C35H29F3N2O4S/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)45(42,43)28-16-19-40(20-17-28)34(41)44-23-24-7-2-1-3-8-24/h1-15,18,21-22,28H,16-17,19-20,23H2
InChIKeyDDJNOHWFVIFZLI-UHFFFAOYSA-N
XLogP8.16
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-Methyl-1-[1-(quinoline-8-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11270546
1-[1-(Quinoline-8-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11384694
Propan-2-yl 4-[8-(2,5-difluoro-4-methylsulfonylphenyl)quinolin-4-yl]oxypiperidine-1-carboxylate
CID 11386567
Benzyl 2-benzyl-4-[quinolin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 54048241
(2R*,4S*)-2-benzyl-1-(benzyloxycarbonyl)-N-(4-quinolylmethyl)-N-trifluoroacetyl-4-piperidinamine
CID 57325230
6,7-difluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68526298
6-fluoro-1-(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68527209
6,7-difluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68527251
6-fluoro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68528491
6-fluoro-1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68530921
4-[3-[3-[8-(Trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylic acid
CID 68876882
Benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfanylpiperidine-1-carboxylate
CID 68877192

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate (CID 68877708) is benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(S(=O)(=O)c2cccc(-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]sulfonylpiperidine-1-carboxylate?
The InChIKey is DDJNOHWFVIFZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N2O4S/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)45(42,43)28-16-19-40(20-17-28)34(41)44-23-24-7-2-1-3-8-24/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]sulfonylpiperidine-1-carboxylate?
benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 630.69 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 68877708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).