2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide

C25H31F3N4O2 — CID 91511083

IUPAC2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide
SMILESCc1cc(C)c(NC(C)C(=O)NC2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)c1N
InChIInChI=1S/C25H31F3N4O2/c1-14-12-15(2)22(16(3)21(14)29)30-17(4)23(33)31-20-8-10-32(11-9-20)24(34)18-6-5-7-19(13-18)25(26,27)28/h5-7,12-13,17,20,30H,8-11,29H2,1-4H3,(H,31,33)
InChIKeyLGOXMEFNKMJJAV-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.43
Rot. Bonds5

About 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide

2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide (PubChem CID 91511083) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide
PubChem CID91511083
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide
SMILESCc1cc(C)c(NC(C)C(=O)NC2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)c1N
InChIInChI=1S/C25H31F3N4O2/c1-14-12-15(2)22(16(3)21(14)29)30-17(4)23(33)31-20-8-10-32(11-9-20)24(34)18-6-5-7-19(13-18)25(26,27)28/h5-7,12-13,17,20,30H,8-11,29H2,1-4H3,(H,31,33)
InChIKeyLGOXMEFNKMJJAV-UHFFFAOYSA-N
XLogP4.43
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxamide
CID 136525672
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 112804006
2-methyl-N-[1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]benzamide
CID 39511020
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
2-chloro-N-[1-(3-fluorobenzoyl)piperidin-4-yl]propanamide
CID 108566907
[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 119560951
[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119560950
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide?
The IUPAC name of 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide (CID 91511083) is 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide?
The canonical SMILES for 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide is Cc1cc(C)c(NC(C)C(=O)NC2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)c1N.
What is the InChIKey of 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide?
The InChIKey is LGOXMEFNKMJJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-14-12-15(2)22(16(3)21(14)29)30-17(4)23(33)31-20-8-10-32(11-9-20)24(34)18-6-5-7-19(13-18)25(26,27)28/h5-7,12-13,17,20,30H,8-11,29H2,1-4H3,(H,31,33).
What are the key properties of 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide?
2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide has a molecular weight of 476.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,4,6-trimethylanilino)-N-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 91511083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).