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

C24H42F3N3O2 — CID 162608420

IUPAC1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-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)C2)N1
InChIInChI=1S/C24H42F3N3O2/c1-14(16-4-3-5-18(12-16)24(25,26)27)28-22-20-13-17(6-7-21(20)29-15(2)30-22)23(32)10-8-19(31)9-11-23/h14-22,28-32H,3-13H2,1-2H3
InChIKeyCBFICRCSNSSLRH-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.65
Rot. Bonds4

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

1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol (PubChem CID 162608420) has the molecular formula C24H42F3N3O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol
PubChem CID162608420
Molecular FormulaC24H42F3N3O2
Molecular Weight461.61 g/mol
Exact Mass461.32
IUPAC Name1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-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)C2)N1
InChIInChI=1S/C24H42F3N3O2/c1-14(16-4-3-5-18(12-16)24(25,26)27)28-22-20-13-17(6-7-21(20)29-15(2)30-22)23(32)10-8-19(31)9-11-23/h14-22,28-32H,3-13H2,1-2H3
InChIKeyCBFICRCSNSSLRH-UHFFFAOYSA-N
XLogP3.65
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-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-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol?
The IUPAC name of 1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol (CID 162608420) is 1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-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)C2)N1.
What is the InChIKey of 1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol?
The InChIKey is CBFICRCSNSSLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F3N3O2/c1-14(16-4-3-5-18(12-16)24(25,26)27)28-22-20-13-17(6-7-21(20)29-15(2)30-22)23(32)10-8-19(31)9-11-23/h14-22,28-32H,3-13H2,1-2H3.
What are the key properties of 1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol?
1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol has a molecular weight of 461.61 g/mol, XLogP of 3.65, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 162608420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).