N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

C35H36F3N5O4S — CID 68522071

IUPACN-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(C1CCN(c2ccc(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C35H36F3N5O4S/c36-35(37,38)28-6-13-32(14-7-28)48(45,46)40-29-8-15-33(39-24-29)47-31-11-9-30(10-12-31)42-18-16-27(17-19-42)34(44)43-22-20-41(21-23-43)25-26-4-2-1-3-5-26/h1-15,24,27,40H,16-23,25H2
InChIKeyOGVHNMAWYKRDGR-UHFFFAOYSA-N
MW679.77 g/mol
LogP6.25
Rot. Bonds9

About N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 68522071) has the molecular formula C35H36F3N5O4S and a molecular weight of 679.77 g/mol. Its IUPAC name is N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID68522071
Molecular FormulaC35H36F3N5O4S
Molecular Weight679.77 g/mol
Exact Mass679.24
IUPAC NameN-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(C1CCN(c2ccc(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C35H36F3N5O4S/c36-35(37,38)28-6-13-32(14-7-28)48(45,46)40-29-8-15-33(39-24-29)47-31-11-9-30(10-12-31)42-18-16-27(17-19-42)34(44)43-22-20-41(21-23-43)25-26-4-2-1-3-5-26/h1-15,24,27,40H,16-23,25H2
InChIKeyOGVHNMAWYKRDGR-UHFFFAOYSA-N
XLogP6.25
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]phenoxy]-N-[4-(trifluoromethyl)phenyl]pyridine-3-sulfinamide
CID 143481861
N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
CID 68525792
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
[1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 171984960
N-(6-phenoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 11719150
1-(4-benzylpiperazin-1-yl)-2-[1-(4-pyridin-2-yloxyphenyl)piperidin-4-yl]ethanone
CID 141132254
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 42850219
N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
CID 141234079
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 162370226
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-sulfonamide
CID 42629577
(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (CID 68522071) is N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(C1CCN(c2ccc(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cn3)cc2)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OGVHNMAWYKRDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O4S/c36-35(37,38)28-6-13-32(14-7-28)48(45,46)40-29-8-15-33(39-24-29)47-31-11-9-30(10-12-31)42-18-16-27(17-19-42)34(44)43-22-20-41(21-23-43)25-26-4-2-1-3-5-26/h1-15,24,27,40H,16-23,25H2.
What are the key properties of N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 679.77 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68522071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).