2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide

C30H42F3IN2O — CID 178078360

IUPAC2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide
SMILESFC(F)(F)Oc1ccc(NCCCCCCN2CCCCC2)c(C2CCC(c3ccccc3)CC2)c1.I
InChIInChI=1S/C30H41F3N2O.HI/c31-30(32,33)36-27-17-18-29(34-19-7-1-2-8-20-35-21-9-4-10-22-35)28(23-27)26-15-13-25(14-16-26)24-11-5-3-6-12-24;/h3,5-6,11-12,17-18,23,25-26,34H,1-2,4,7-10,13-16,19-22H2;1H
InChIKeyWWZZTHMOUQGJOH-UHFFFAOYSA-N
MW630.58 g/mol
LogP9.10
Rot. Bonds11

About 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide

2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide (PubChem CID 178078360) has the molecular formula C30H42F3IN2O and a molecular weight of 630.58 g/mol. Its IUPAC name is 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide.

Molecular Properties

Compound Name2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide
PubChem CID178078360
Molecular FormulaC30H42F3IN2O
Molecular Weight630.58 g/mol
Exact Mass630.23
IUPAC Name2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide
SMILESFC(F)(F)Oc1ccc(NCCCCCCN2CCCCC2)c(C2CCC(c3ccccc3)CC2)c1.I
InChIInChI=1S/C30H41F3N2O.HI/c31-30(32,33)36-27-17-18-29(34-19-7-1-2-8-20-35-21-9-4-10-22-35)28(23-27)26-15-13-25(14-16-26)24-11-5-3-6-12-24;/h3,5-6,11-12,17-18,23,25-26,34H,1-2,4,7-10,13-16,19-22H2;1H
InChIKeyWWZZTHMOUQGJOH-UHFFFAOYSA-N
XLogP9.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(6-piperidin-1-ylhexyl)aniline
CID 70509590
N-(4-piperidin-1-ylbutyl)aniline
CID 67607520
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
2-(4-methylpiperazin-1-yl)-N-[5-(4-phenylpiperidin-1-yl)pentyl]aniline
CID 15840984
(E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 44533324
N-(3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8824051
3-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 21103369
N-benzyl-6-piperidin-1-ylhexan-1-amine
CID 54404338
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid
CID 62993477
1-(2-piperidin-1-ylethyl)-5-(trifluoromethoxy)indole
CID 154694215
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
CID 171115484

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide?
The IUPAC name of 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide (CID 178078360) is 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide.
What is the SMILES notation for 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide?
The canonical SMILES for 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide is FC(F)(F)Oc1ccc(NCCCCCCN2CCCCC2)c(C2CCC(c3ccccc3)CC2)c1.I.
What is the InChIKey of 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide?
The InChIKey is WWZZTHMOUQGJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N2O.HI/c31-30(32,33)36-27-17-18-29(34-19-7-1-2-8-20-35-21-9-4-10-22-35)28(23-27)26-15-13-25(14-16-26)24-11-5-3-6-12-24;/h3,5-6,11-12,17-18,23,25-26,34H,1-2,4,7-10,13-16,19-22H2;1H.
What are the key properties of 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide?
2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide has a molecular weight of 630.58 g/mol, XLogP of 9.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylcyclohexyl)-N-(6-piperidin-1-ylhexyl)-4-(trifluoromethoxy)aniline;hydroiodide is sourced from PubChem (CID 178078360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).