ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine

C26H33F4N3 — CID 142126911

IUPACethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine
SMILESCC.CCCNc1ccc(F)cc1C(C)NC1=CC(c2ccccc2C(F)(F)F)NC(C)=C1
InChIInChI=1S/C24H27F4N3.C2H6/c1-4-11-29-22-10-9-17(25)13-20(22)16(3)31-18-12-15(2)30-23(14-18)19-7-5-6-8-21(19)24(26,27)28;1-2/h5-10,12-14,16,23,29-31H,4,11H2,1-3H3;1-2H3
InChIKeyBRZKTEZPWJDQHD-UHFFFAOYSA-N
MW463.56 g/mol
LogP7.48
Rot. Bonds7

About ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine

ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine (PubChem CID 142126911) has the molecular formula C26H33F4N3 and a molecular weight of 463.56 g/mol. Its IUPAC name is ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine.

Molecular Properties

Compound Nameethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine
PubChem CID142126911
Molecular FormulaC26H33F4N3
Molecular Weight463.56 g/mol
Exact Mass463.26
IUPAC Nameethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine
SMILESCC.CCCNc1ccc(F)cc1C(C)NC1=CC(c2ccccc2C(F)(F)F)NC(C)=C1
InChIInChI=1S/C24H27F4N3.C2H6/c1-4-11-29-22-10-9-17(25)13-20(22)16(3)31-18-12-15(2)30-23(14-18)19-7-5-6-8-21(19)24(26,27)28;1-2/h5-10,12-14,16,23,29-31H,4,11H2,1-3H3;1-2H3
InChIKeyBRZKTEZPWJDQHD-UHFFFAOYSA-N
XLogP7.48
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine?
The IUPAC name of ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine (CID 142126911) is ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine.
What is the SMILES notation for ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine?
The canonical SMILES for ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine is CC.CCCNc1ccc(F)cc1C(C)NC1=CC(c2ccccc2C(F)(F)F)NC(C)=C1.
What is the InChIKey of ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine?
The InChIKey is BRZKTEZPWJDQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3.C2H6/c1-4-11-29-22-10-9-17(25)13-20(22)16(3)31-18-12-15(2)30-23(14-18)19-7-5-6-8-21(19)24(26,27)28;1-2/h5-10,12-14,16,23,29-31H,4,11H2,1-3H3;1-2H3.
What are the key properties of ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine?
ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine has a molecular weight of 463.56 g/mol, XLogP of 7.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-[5-fluoro-2-(propylamino)phenyl]ethyl]-6-methyl-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridin-4-amine is sourced from PubChem (CID 142126911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).