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

C25H28F6N2O — CID 58990699

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide
SMILESCc1ccccc1[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/C25H28F6N2O/c1-15-7-5-6-8-19(15)20-14-32-10-9-21(20)33(4)22(34)23(2,3)16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h5-8,11-13,20-21,32H,9-10,14H2,1-4H3/t20-,21+/m1/s1
InChIKeyYTZWUNJZSZUMGB-RTWAWAEBSA-N
MW486.50 g/mol
LogP5.91
Rot. Bonds4

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

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide (PubChem CID 58990699) has the molecular formula C25H28F6N2O and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide
PubChem CID58990699
Molecular FormulaC25H28F6N2O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide
SMILESCc1ccccc1[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/C25H28F6N2O/c1-15-7-5-6-8-19(15)20-14-32-10-9-21(20)33(4)22(34)23(2,3)16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h5-8,11-13,20-21,32H,9-10,14H2,1-4H3/t20-,21+/m1/s1
InChIKeyYTZWUNJZSZUMGB-RTWAWAEBSA-N
XLogP5.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide (CID 58990699) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide is Cc1ccccc1[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,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide?
The InChIKey is YTZWUNJZSZUMGB-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H28F6N2O/c1-15-7-5-6-8-19(15)20-14-32-10-9-21(20)33(4)22(34)23(2,3)16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h5-8,11-13,20-21,32H,9-10,14H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide has a molecular weight of 486.50 g/mol, XLogP of 5.91, 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,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 58990699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).