4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine

C26H29F4N5O — CID 118464971

IUPAC4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(N)c2)c(C(F)(F)F)cn1
InChIInChI=1S/C26H29F4N5O/c1-36-24-13-18(17-7-10-35(11-8-17)12-9-27)5-6-22(24)34-25-15-23(21(16-32-25)26(28,29)30)33-20-4-2-3-19(31)14-20/h2-6,13-17H,7-12,31H2,1H3,(H2,32,33,34)
InChIKeyHODQDRDSQLMGOV-UHFFFAOYSA-N
MW503.54 g/mol
LogP6.33
Rot. Bonds8

About 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine

4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 118464971) has the molecular formula C26H29F4N5O and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
PubChem CID118464971
Molecular FormulaC26H29F4N5O
Molecular Weight503.54 g/mol
Exact Mass503.23
IUPAC Name4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(N)c2)c(C(F)(F)F)cn1
InChIInChI=1S/C26H29F4N5O/c1-36-24-13-18(17-7-10-35(11-8-17)12-9-27)5-6-22(24)34-25-15-23(21(16-32-25)26(28,29)30)33-20-4-2-3-19(31)14-20/h2-6,13-17H,7-12,31H2,1H3,(H2,32,33,34)
InChIKeyHODQDRDSQLMGOV-UHFFFAOYSA-N
XLogP6.33
TPSA75.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The IUPAC name of 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine (CID 118464971) is 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine is COc1cc(C2CCN(CCF)CC2)ccc1Nc1cc(Nc2cccc(N)c2)c(C(F)(F)F)cn1.
What is the InChIKey of 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The InChIKey is HODQDRDSQLMGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O/c1-36-24-13-18(17-7-10-35(11-8-17)12-9-27)5-6-22(24)34-25-15-23(21(16-32-25)26(28,29)30)33-20-4-2-3-19(31)14-20/h2-6,13-17H,7-12,31H2,1H3,(H2,32,33,34).
What are the key properties of 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 503.54 g/mol, XLogP of 6.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminophenyl)-2-N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-5-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 118464971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).