N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide

C30H34F4N2O2S — CID 90987122

IUPACN-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide
SMILESCC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)CNS(C)(=O)=O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H34F4N2O2S/c1-20-14-16-36(17-15-20)29(23-6-11-26(31)12-7-23)27-13-8-24(21(2)19-35-39(3,37)38)18-28(27)22-4-9-25(10-5-22)30(32,33)34/h4-13,18,20-21,29,35H,14-17,19H2,1-3H3
InChIKeyJPLDOXBUTRGULN-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.99
Rot. Bonds8

About N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide

N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide (PubChem CID 90987122) has the molecular formula C30H34F4N2O2S and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide
PubChem CID90987122
Molecular FormulaC30H34F4N2O2S
Molecular Weight562.67 g/mol
Exact Mass562.23
IUPAC NameN-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide
SMILESCC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)CNS(C)(=O)=O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H34F4N2O2S/c1-20-14-16-36(17-15-20)29(23-6-11-26(31)12-7-23)27-13-8-24(21(2)19-35-39(3,37)38)18-28(27)22-4-9-25(10-5-22)30(32,33)34/h4-13,18,20-21,29,35H,14-17,19H2,1-3H3
InChIKeyJPLDOXBUTRGULN-UHFFFAOYSA-N
XLogP6.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide (CID 90987122) is N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide is CC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)CNS(C)(=O)=O)cc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide?
The InChIKey is JPLDOXBUTRGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N2O2S/c1-20-14-16-36(17-15-20)29(23-6-11-26(31)12-7-23)27-13-8-24(21(2)19-35-39(3,37)38)18-28(27)22-4-9-25(10-5-22)30(32,33)34/h4-13,18,20-21,29,35H,14-17,19H2,1-3H3.
What are the key properties of N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide?
N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide has a molecular weight of 562.67 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propyl]methanesulfonamide is sourced from PubChem (CID 90987122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).