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

C24H43F3N4O — CID 162608423

IUPAC4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol
SMILESCC1NC2CCC(C3CCC(O)CC3)CC2C(NC(C)C2CC(N)CC(C(F)(F)F)C2)N1
InChIInChI=1S/C24H43F3N4O/c1-13(17-9-18(24(25,26)27)12-19(28)10-17)29-23-21-11-16(15-3-6-20(32)7-4-15)5-8-22(21)30-14(2)31-23/h13-23,29-32H,3-12,28H2,1-2H3
InChIKeyGROAQWOXTDRWNN-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.47
Rot. Bonds4

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

4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol (PubChem CID 162608423) has the molecular formula C24H43F3N4O and a molecular weight of 460.63 g/mol. Its IUPAC name is 4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol
PubChem CID162608423
Molecular FormulaC24H43F3N4O
Molecular Weight460.63 g/mol
Exact Mass460.34
IUPAC Name4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol
SMILESCC1NC2CCC(C3CCC(O)CC3)CC2C(NC(C)C2CC(N)CC(C(F)(F)F)C2)N1
InChIInChI=1S/C24H43F3N4O/c1-13(17-9-18(24(25,26)27)12-19(28)10-17)29-23-21-11-16(15-3-6-20(32)7-4-15)5-8-22(21)30-14(2)31-23/h13-23,29-32H,3-12,28H2,1-2H3
InChIKeyGROAQWOXTDRWNN-UHFFFAOYSA-N
XLogP3.47
TPSA82.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

4-[4-(Dimethylamino)-8-fluoro-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-7-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 140882609
5-[4-[1-[3-Amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]-1-methylpyrrolidin-2-ol
CID 163786136
[4-Hydroxy-4-[2-methyl-4-[1-[3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]methanediol
CID 164079888
[4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol
CID 162608418
[4-[4-[1-[3-Amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol
CID 162608419
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
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
1-[2-Methyl-4-[1-[2-methyl-3-(trifluoromethyl)cyclohexyl]ethylamino]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexane-1,4-diol
CID 162608422

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol (CID 162608423) is 4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol is CC1NC2CCC(C3CCC(O)CC3)CC2C(NC(C)C2CC(N)CC(C(F)(F)F)C2)N1.
What is the InChIKey of 4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol?
The InChIKey is GROAQWOXTDRWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F3N4O/c1-13(17-9-18(24(25,26)27)12-19(28)10-17)29-23-21-11-16(15-3-6-20(32)7-4-15)5-8-22(21)30-14(2)31-23/h13-23,29-32H,3-12,28H2,1-2H3.
What are the key properties of 4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol?
4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol has a molecular weight of 460.63 g/mol, XLogP of 3.47, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexan-1-ol is sourced from PubChem (CID 162608423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).