(3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol

C15H20F3N3O2 — CID 91797038

IUPAC(3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol
SMILESCCO[C@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C[C@@H]1O
InChIInChI=1S/C15H20F3N3O2/c1-2-23-12-8-21(7-11(12)22)14-19-10-6-4-3-5-9(10)13(20-14)15(16,17)18/h11-12,22H,2-8H2,1H3/t11-,12-/m0/s1
InChIKeyHFERYSWSZAWYDM-RYUDHWBXSA-N
MW331.34 g/mol
LogP1.96
Rot. Bonds3

About (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol

(3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol (PubChem CID 91797038) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol
PubChem CID91797038
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name(3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol
SMILESCCO[C@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C[C@@H]1O
InChIInChI=1S/C15H20F3N3O2/c1-2-23-12-8-21(7-11(12)22)14-19-10-6-4-3-5-9(10)13(20-14)15(16,17)18/h11-12,22H,2-8H2,1H3/t11-,12-/m0/s1
InChIKeyHFERYSWSZAWYDM-RYUDHWBXSA-N
XLogP1.96
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol with MolForge

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Related Compounds

4-Methyl-2-morpholino-5,6,7,8-tetrahydroquinazoline
CID 1484754
[(3R*,4R*)-4-[(dimethylamino)methyl]-1-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)-3-pyrrolidinyl]methanol
CID 72889735
rac-(3S,4S)-4-(dimethylamino)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-ol
CID 129621576
N,N-dimethyl-2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy}hex-5-en-1-amine
CID 56917769
{4-[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-YL]-1,4-oxazepan-6-YL}methanol
CID 70748020
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl}methanol
CID 70783957
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]-3-pyrrolidinyl}methanol
CID 72874285
1,5-anhydro-2,3-dideoxy-4-O-methyl-3-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}-D-threo-pentitol
CID 91790420
(2R)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine
CID 95897862
(2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine
CID 95897863
[(6S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol
CID 96393851
[(6R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl]methanol
CID 96393853

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol (CID 91797038) is (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol is CCO[C@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol?
The InChIKey is HFERYSWSZAWYDM-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-2-23-12-8-21(7-11(12)22)14-19-10-6-4-3-5-9(10)13(20-14)15(16,17)18/h11-12,22H,2-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol?
(3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol has a molecular weight of 331.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 91797038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).