N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine

C33H46F4N2 — CID 142115823

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine
SMILESC=CNCc1cc(F)cc(C(F)(F)F)c1.CC(C)CC1CCC(N2CCC(CCc3ccccc3)C(C)C2)C1
InChIInChI=1S/C23H37N.C10H9F4N/c1-18(2)15-21-10-12-23(16-21)24-14-13-22(19(3)17-24)11-9-20-7-5-4-6-8-20;1-2-15-6-7-3-8(10(12,13)14)5-9(11)4-7/h4-8,18-19,21-23H,9-17H2,1-3H3;2-5,15H,1,6H2
InChIKeyKQYZQXXJSQECIK-UHFFFAOYSA-N
MW546.74 g/mol
LogP8.87
Rot. Bonds9

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine (PubChem CID 142115823) has the molecular formula C33H46F4N2 and a molecular weight of 546.74 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine
PubChem CID142115823
Molecular FormulaC33H46F4N2
Molecular Weight546.74 g/mol
Exact Mass546.36
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine
SMILESC=CNCc1cc(F)cc(C(F)(F)F)c1.CC(C)CC1CCC(N2CCC(CCc3ccccc3)C(C)C2)C1
InChIInChI=1S/C23H37N.C10H9F4N/c1-18(2)15-21-10-12-23(16-21)24-14-13-22(19(3)17-24)11-9-20-7-5-4-6-8-20;1-2-15-6-7-3-8(10(12,13)14)5-9(11)4-7/h4-8,18-19,21-23H,9-17H2,1-3H3;2-5,15H,1,6H2
InChIKeyKQYZQXXJSQECIK-UHFFFAOYSA-N
XLogP8.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-(cyclopropylmethyl)-3-[3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentyl]ethenamine
CID 142115975
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-phenylpiperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59050109
1-[2-[(ethylcarbamoylamino)methyl]cyclopropyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-methyl-4-[(1Z,4Z,6Z)-nona-1,4,6-trien-8-ynyl]piperidin-1-yl]cyclopentane-1-carboxamide
CID 142115879
3-(4-fluoro-4-phenylpiperidin-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59049928
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171942925
1-(3-cyclopropyl-3-methylcyclopentyl)-4-(4-methylphenyl)piperidine;N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide
CID 142115723
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-[(4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]cyclopentane-1-carboxamide;ethane
CID 142115931
2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]cyclopropane-1-carboxylic acid
CID 59050040
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-methyl-4-pyrazol-1-ylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide
CID 10076068
(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide
CID 69057166
benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942924
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide
CID 142892683

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine (CID 142115823) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine is C=CNCc1cc(F)cc(C(F)(F)F)c1.CC(C)CC1CCC(N2CCC(CCc3ccccc3)C(C)C2)C1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine?
The InChIKey is KQYZQXXJSQECIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N.C10H9F4N/c1-18(2)15-21-10-12-23(16-21)24-14-13-22(19(3)17-24)11-9-20-7-5-4-6-8-20;1-2-15-6-7-3-8(10(12,13)14)5-9(11)4-7/h4-8,18-19,21-23H,9-17H2,1-3H3;2-5,15H,1,6H2.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine has a molecular weight of 546.74 g/mol, XLogP of 8.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]ethenamine;3-methyl-1-[3-(2-methylpropyl)cyclopentyl]-4-(2-phenylethyl)piperidine is sourced from PubChem (CID 142115823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).