N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide

C25H27F7N2O — CID 87688968

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
SMILESCC(NC(=O)C(C)C1(c2ccc(F)cc2)CCN(C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F7N2O/c1-15(23(8-10-34(3)11-9-23)18-4-6-21(26)7-5-18)22(35)33-16(2)17-12-19(24(27,28)29)14-20(13-17)25(30,31)32/h4-7,12-16H,8-11H2,1-3H3,(H,33,35)
InChIKeyPXNPPGWTAOEBQS-UHFFFAOYSA-N
MW504.49 g/mol
LogP6.34
Rot. Bonds5

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide (PubChem CID 87688968) has the molecular formula C25H27F7N2O and a molecular weight of 504.49 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
PubChem CID87688968
Molecular FormulaC25H27F7N2O
Molecular Weight504.49 g/mol
Exact Mass504.20
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
SMILESCC(NC(=O)C(C)C1(c2ccc(F)cc2)CCN(C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F7N2O/c1-15(23(8-10-34(3)11-9-23)18-4-6-21(26)7-5-18)22(35)33-16(2)17-12-19(24(27,28)29)14-20(13-17)25(30,31)32/h4-7,12-16H,8-11H2,1-3H3,(H,33,35)
InChIKeyPXNPPGWTAOEBQS-UHFFFAOYSA-N
XLogP6.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,5-dichlorophenyl)ethyl]-2-[4-(3-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 90865843
N-[(3,5-dichlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 91011117
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide
CID 100753315
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 87733796
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191823
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide
CID 173115710
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenyl-4-piperazin-1-ylcyclohexane-1-carboxamide
CID 91135831
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 135020508
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide
CID 87664806
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7915867
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 81349591
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)piperidin-4-yl]-N-methylacetamide
CID 87665080

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide (CID 87688968) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide is CC(NC(=O)C(C)C1(c2ccc(F)cc2)CCN(C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide?
The InChIKey is PXNPPGWTAOEBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F7N2O/c1-15(23(8-10-34(3)11-9-23)18-4-6-21(26)7-5-18)22(35)33-16(2)17-12-19(24(27,28)29)14-20(13-17)25(30,31)32/h4-7,12-16H,8-11H2,1-3H3,(H,33,35).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide has a molecular weight of 504.49 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide is sourced from PubChem (CID 87688968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).