1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine

C29H29F5N2O — CID 91610873

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESFc1ccc(C(CCCN2CC=C(NOCc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29F5N2O/c30-25-11-5-22(6-12-25)28(23-7-13-26(31)14-8-23)2-1-17-36-18-15-27(16-19-36)35-37-20-21-3-9-24(10-4-21)29(32,33)34/h3-15,28,35H,1-2,16-20H2
InChIKeySRESASFXBIMLAO-UHFFFAOYSA-N
MW516.55 g/mol
LogP7.21
Rot. Bonds10

About 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine

1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 91610873) has the molecular formula C29H29F5N2O and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID91610873
Molecular FormulaC29H29F5N2O
Molecular Weight516.55 g/mol
Exact Mass516.22
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESFc1ccc(C(CCCN2CC=C(NOCc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29F5N2O/c30-25-11-5-22(6-12-25)28(23-7-13-26(31)14-8-23)2-1-17-36-18-15-27(16-19-36)35-37-20-21-3-9-24(10-4-21)29(32,33)34/h3-15,28,35H,1-2,16-20H2
InChIKeySRESASFXBIMLAO-UHFFFAOYSA-N
XLogP7.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Benzylpiperidin-1-yl)methyl]-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole
CID 56636998
1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine
CID 57993048
1-[4,4-bis(4-fluorophenyl)butyl]-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine
CID 90754443
1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90858910
1-[4,4-bis(4-fluorophenyl)butyl]-N-(2-phenylethoxy)-3,6-dihydro-2H-pyridin-4-amine
CID 91008070
1-[4,4-bis(4-fluorophenyl)butyl]-N-[(4-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91080179
4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 91273862
1-[4,4-bis(4-fluorophenyl)butyl]-N-phenoxy-3,6-dihydro-2H-pyridin-4-amine
CID 91380197
4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 91543093
4,4-bis(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 91606605
N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine
CID 134186954

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 91610873) is 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is Fc1ccc(C(CCCN2CC=C(NOCc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is SRESASFXBIMLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N2O/c30-25-11-5-22(6-12-25)28(23-7-13-26(31)14-8-23)2-1-17-36-18-15-27(16-19-36)35-37-20-21-3-9-24(10-4-21)29(32,33)34/h3-15,28,35H,1-2,16-20H2.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 516.55 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 91610873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).