1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol

C24H41F4N3O2 — CID 162608421

IUPAC1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol
SMILESCC1NC2CCC(C3(O)CCC(O)CC3)CC2C(NC(C)C2CCCC(C(F)(F)F)C2F)N1
InChIInChI=1S/C24H41F4N3O2/c1-13(17-4-3-5-19(21(17)25)24(26,27)28)29-22-18-12-15(6-7-20(18)30-14(2)31-22)23(33)10-8-16(32)9-11-23/h13-22,29-33H,3-12H2,1-2H3
InChIKeyFGTRSYGOWQDHQG-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.60
Rot. Bonds4

About 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol

1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol (PubChem CID 162608421) has the molecular formula C24H41F4N3O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol
PubChem CID162608421
Molecular FormulaC24H41F4N3O2
Molecular Weight479.60 g/mol
Exact Mass479.31
IUPAC Name1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol
SMILESCC1NC2CCC(C3(O)CCC(O)CC3)CC2C(NC(C)C2CCCC(C(F)(F)F)C2F)N1
InChIInChI=1S/C24H41F4N3O2/c1-13(17-4-3-5-19(21(17)25)24(26,27)28)29-22-18-12-15(6-7-20(18)30-14(2)31-22)23(33)10-8-16(32)9-11-23/h13-22,29-33H,3-12H2,1-2H3
InChIKeyFGTRSYGOWQDHQG-UHFFFAOYSA-N
XLogP3.60
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol?
The IUPAC name of 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol (CID 162608421) is 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol is CC1NC2CCC(C3(O)CCC(O)CC3)CC2C(NC(C)C2CCCC(C(F)(F)F)C2F)N1.
What is the InChIKey of 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol?
The InChIKey is FGTRSYGOWQDHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F4N3O2/c1-13(17-4-3-5-19(21(17)25)24(26,27)28)29-22-18-12-15(6-7-20(18)30-14(2)31-22)23(33)10-8-16(32)9-11-23/h13-22,29-33H,3-12H2,1-2H3.
What are the key properties of 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol?
1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol has a molecular weight of 479.60 g/mol, XLogP of 3.60, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-fluoro-3-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 162608421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).