2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide

C25H27F7N2O — CID 58990758

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1[C@H]1CNCC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F7N2O/c1-14-9-18(26)5-6-19(14)20-13-33-8-7-21(20)34(4)22(35)23(2,3)15-10-16(24(27,28)29)12-17(11-15)25(30,31)32/h5-6,9-12,20-21,33H,7-8,13H2,1-4H3/t20-,21+/m1/s1
InChIKeyFCFFOKLDAWJZOY-RTWAWAEBSA-N
MW504.49 g/mol
LogP6.05
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide (PubChem CID 58990758) has the molecular formula C25H27F7N2O and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
PubChem CID58990758
Molecular FormulaC25H27F7N2O
Molecular Weight504.49 g/mol
Exact Mass504.20
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1[C@H]1CNCC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F7N2O/c1-14-9-18(26)5-6-19(14)20-13-33-8-7-21(20)34(4)22(35)23(2,3)15-10-16(24(27,28)29)12-17(11-15)25(30,31)32/h5-6,9-12,20-21,33H,7-8,13H2,1-4H3/t20-,21+/m1/s1
InChIKeyFCFFOKLDAWJZOY-RTWAWAEBSA-N
XLogP6.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide
CID 58990699
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990677
N-[(3S,4S)-1-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 87836448
N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11678975
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619241
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluoro-2-methylphenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 87317727
N-[3-(4-fluorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629375
(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 86624554
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 11685903
4-chloro-N-[(3R,4R)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N-methylbenzamide;hydrochloride
CID 68930315
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87318265
2-(3-fluorophenyl)-N,2-dimethyl-N-pyrrolidin-3-ylpropanamide
CID 119550385

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide (CID 58990758) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1[C@H]1CNCC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide?
The InChIKey is FCFFOKLDAWJZOY-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H27F7N2O/c1-14-9-18(26)5-6-19(14)20-13-33-8-7-21(20)34(4)22(35)23(2,3)15-10-16(24(27,28)29)12-17(11-15)25(30,31)32/h5-6,9-12,20-21,33H,7-8,13H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide has a molecular weight of 504.49 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 58990758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).