N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide

C31H31F6N5O5S — CID 59648138

IUPACN-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C31H31F6N5O5S/c1-48(45,46)39-25-5-2-3-6-26(25)40-15-17-41(18-16-40)28(44)29(47-22-9-7-21(8-10-22)30(32,33)34)12-4-14-42(20-29)27(43)23-19-38-13-11-24(23)31(35,36)37/h2-3,5-11,13,19,39H,4,12,14-18,20H2,1H3
InChIKeyZBAWBQSMUSJAFW-UHFFFAOYSA-N
MW699.67 g/mol
LogP4.89
Rot. Bonds7

About N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide

N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 59648138) has the molecular formula C31H31F6N5O5S and a molecular weight of 699.67 g/mol. Its IUPAC name is N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID59648138
Molecular FormulaC31H31F6N5O5S
Molecular Weight699.67 g/mol
Exact Mass699.20
IUPAC NameN-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C31H31F6N5O5S/c1-48(45,46)39-25-5-2-3-6-26(25)40-15-17-41(18-16-40)28(44)29(47-22-9-7-21(8-10-22)30(32,33)34)12-4-14-42(20-29)27(43)23-19-38-13-11-24(23)31(35,36)37/h2-3,5-11,13,19,39H,4,12,14-18,20H2,1H3
InChIKeyZBAWBQSMUSJAFW-UHFFFAOYSA-N
XLogP4.89
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 59648138) is N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.
What is the InChIKey of N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide?
The InChIKey is ZBAWBQSMUSJAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N5O5S/c1-48(45,46)39-25-5-2-3-6-26(25)40-15-17-41(18-16-40)28(44)29(47-22-9-7-21(8-10-22)30(32,33)34)12-4-14-42(20-29)27(43)23-19-38-13-11-24(23)31(35,36)37/h2-3,5-11,13,19,39H,4,12,14-18,20H2,1H3.
What are the key properties of N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide?
N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 699.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59648138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).