N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine

C29H35F3N2O4 — CID 163955543

IUPACN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine
SMILESCOC1=CC(c2cccc(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)c2)C(C)C(OC)=C1OC
InChIInChI=1S/C29H35F3N2O4/c1-19-25(17-26(35-2)28(37-4)27(19)36-3)21-7-5-6-20(16-21)18-34(23-12-14-33-15-13-23)22-8-10-24(11-9-22)38-29(30,31)32/h5-11,16-17,19,23,25,33H,12-15,18H2,1-4H3
InChIKeySDAHNVATVMOVAS-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.11
Rot. Bonds9

About N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine

N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine (PubChem CID 163955543) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine
PubChem CID163955543
Molecular FormulaC29H35F3N2O4
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine
SMILESCOC1=CC(c2cccc(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)c2)C(C)C(OC)=C1OC
InChIInChI=1S/C29H35F3N2O4/c1-19-25(17-26(35-2)28(37-4)27(19)36-3)21-7-5-6-20(16-21)18-34(23-12-14-33-15-13-23)22-8-10-24(11-9-22)38-29(30,31)32/h5-11,16-17,19,23,25,33H,12-15,18H2,1-4H3
InChIKeySDAHNVATVMOVAS-UHFFFAOYSA-N
XLogP6.11
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 22557804
N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 142217715
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43607736
N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine
CID 142818355
N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 22558022
N-(4-fluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
CID 22557922
N-(4-methoxyphenyl)-N-[[2-(3-methylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 142217884
N-[[2-(2-ethylphenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 142218031
N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 22558079
N-ethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123473878
N-[4-(trifluoromethyl)phenyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352477
N-[(3,4-dichlorophenyl)methyl]-N-(4-methylphenyl)piperidin-4-amine
CID 23137586

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine (CID 163955543) is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine is COC1=CC(c2cccc(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)c2)C(C)C(OC)=C1OC.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine?
The InChIKey is SDAHNVATVMOVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O4/c1-19-25(17-26(35-2)28(37-4)27(19)36-3)21-7-5-6-20(16-21)18-34(23-12-14-33-15-13-23)22-8-10-24(11-9-22)38-29(30,31)32/h5-11,16-17,19,23,25,33H,12-15,18H2,1-4H3.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine?
N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine has a molecular weight of 532.60 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxy-6-methylcyclohexa-2,4-dien-1-yl)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 163955543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).