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

C23H42F3N5O — CID 163786136

IUPAC5-[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
SMILESCC1NC2CCC(C3CCC(O)N3C)CC2C(NC(C)C2CC(N)CC(C(F)(F)F)C2)N1
InChIInChI=1S/C23H42F3N5O/c1-12(15-8-16(23(24,25)26)11-17(27)9-15)28-22-18-10-14(20-6-7-21(32)31(20)3)4-5-19(18)29-13(2)30-22/h12-22,28-30,32H,4-11,27H2,1-3H3
InChIKeyMSSLBIDXVGPEGO-UHFFFAOYSA-N
MW461.62 g/mol
LogP2.33
Rot. Bonds4

About 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

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 (PubChem CID 163786136) has the molecular formula C23H42F3N5O and a molecular weight of 461.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID163786136
Molecular FormulaC23H42F3N5O
Molecular Weight461.62 g/mol
Exact Mass461.33
IUPAC Name5-[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
SMILESCC1NC2CCC(C3CCC(O)N3C)CC2C(NC(C)C2CC(N)CC(C(F)(F)F)C2)N1
InChIInChI=1S/C23H42F3N5O/c1-12(15-8-16(23(24,25)26)11-17(27)9-15)28-22-18-10-14(20-6-7-21(32)31(20)3)4-5-19(18)29-13(2)30-22/h12-22,28-30,32H,4-11,27H2,1-3H3
InChIKeyMSSLBIDXVGPEGO-UHFFFAOYSA-N
XLogP2.33
TPSA85.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1NC2CCC(C3CCC(O)N3C)CC2C(NC(C)C2CC(N)CC(C(F)(F)F)C2)N1.
What is the InChIKey of 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?
The InChIKey is MSSLBIDXVGPEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42F3N5O/c1-12(15-8-16(23(24,25)26)11-17(27)9-15)28-22-18-10-14(20-6-7-21(32)31(20)3)4-5-19(18)29-13(2)30-22/h12-22,28-30,32H,4-11,27H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 461.62 g/mol, XLogP of 2.33, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163786136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).