3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine

C33H46F6N2O — CID 142115920

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine
SMILESCC.CCCC1(NC)CCC(N2CCC(c3ccccc3)CC2)C1.O=CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H32N2.C11H8F6O.C2H6/c1-3-12-20(21-2)13-9-19(16-20)22-14-10-18(11-15-22)17-7-5-4-6-8-17;12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17;1-2/h4-8,18-19,21H,3,9-16H2,1-2H3;3-6H,1-2H2;1-2H3
InChIKeyNPSDPFWIAARCCZ-UHFFFAOYSA-N
MW600.73 g/mol
LogP9.06
Rot. Bonds8

About 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine

3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine (PubChem CID 142115920) has the molecular formula C33H46F6N2O and a molecular weight of 600.73 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine
PubChem CID142115920
Molecular FormulaC33H46F6N2O
Molecular Weight600.73 g/mol
Exact Mass600.35
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine
SMILESCC.CCCC1(NC)CCC(N2CCC(c3ccccc3)CC2)C1.O=CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H32N2.C11H8F6O.C2H6/c1-3-12-20(21-2)13-9-19(16-20)22-14-10-18(11-15-22)17-7-5-4-6-8-17;12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17;1-2/h4-8,18-19,21H,3,9-16H2,1-2H3;3-6H,1-2H2;1-2H3
InChIKeyNPSDPFWIAARCCZ-UHFFFAOYSA-N
XLogP9.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 59049976
[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone
CID 162548986
sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene
CID 158380754
1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 10100782
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
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 10144709
1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
CID 59049919
2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine
CID 22293501
2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid
CID 59050039
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-phenylpiperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59050109
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide
CID 87889157

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine (CID 142115920) is 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine is CC.CCCC1(NC)CCC(N2CCC(c3ccccc3)CC2)C1.O=CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine?
The InChIKey is NPSDPFWIAARCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2.C11H8F6O.C2H6/c1-3-12-20(21-2)13-9-19(16-20)22-14-10-18(11-15-22)17-7-5-4-6-8-17;12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17;1-2/h4-8,18-19,21H,3,9-16H2,1-2H3;3-6H,1-2H2;1-2H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine?
3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine has a molecular weight of 600.73 g/mol, XLogP of 9.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine is sourced from PubChem (CID 142115920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).