1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine

C23H41F6N5 — CID 129044700

IUPAC1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine
SMILESCCCCC(CC)CCC1=CC(C(CC(N)C(F)(F)F)NC)NC(C(N)CC(N)C(F)(F)F)=C1
InChIInChI=1S/C23H41F6N5/c1-4-6-7-14(5-2)8-9-15-10-17(16(30)12-20(31)22(24,25)26)34-19(11-15)18(33-3)13-21(32)23(27,28)29/h10-11,14,16,18-21,33-34H,4-9,12-13,30-32H2,1-3H3
InChIKeyZFLARBATINCZKP-UHFFFAOYSA-N
MW501.60 g/mol
LogP4.24
Rot. Bonds14

About 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine

1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine (PubChem CID 129044700) has the molecular formula C23H41F6N5 and a molecular weight of 501.60 g/mol. Its IUPAC name is 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine
PubChem CID129044700
Molecular FormulaC23H41F6N5
Molecular Weight501.60 g/mol
Exact Mass501.33
IUPAC Name1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine
SMILESCCCCC(CC)CCC1=CC(C(CC(N)C(F)(F)F)NC)NC(C(N)CC(N)C(F)(F)F)=C1
InChIInChI=1S/C23H41F6N5/c1-4-6-7-14(5-2)8-9-15-10-17(16(30)12-20(31)22(24,25)26)34-19(11-15)18(33-3)13-21(32)23(27,28)29/h10-11,14,16,18-21,33-34H,4-9,12-13,30-32H2,1-3H3
InChIKeyZFLARBATINCZKP-UHFFFAOYSA-N
XLogP4.24
TPSA102.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine?
The IUPAC name of 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine (CID 129044700) is 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine is CCCCC(CC)CCC1=CC(C(CC(N)C(F)(F)F)NC)NC(C(N)CC(N)C(F)(F)F)=C1.
What is the InChIKey of 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine?
The InChIKey is ZFLARBATINCZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F6N5/c1-4-6-7-14(5-2)8-9-15-10-17(16(30)12-20(31)22(24,25)26)34-19(11-15)18(33-3)13-21(32)23(27,28)29/h10-11,14,16,18-21,33-34H,4-9,12-13,30-32H2,1-3H3.
What are the key properties of 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine?
1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine has a molecular weight of 501.60 g/mol, XLogP of 4.24, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-diamino-4,4,4-trifluorobutyl)-4-(3-ethylheptyl)-1,2-dihydropyridin-2-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 129044700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).