(3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol

C18H26F3N3O2 — CID 155503735

IUPAC(3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol
SMILESCCC[C@@]1(CO)CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CC[C@@H]1O
InChIInChI=1S/C18H26F3N3O2/c1-2-8-17(11-25)10-24(9-7-14(17)26)16-22-13-6-4-3-5-12(13)15(23-16)18(19,20)21/h14,25-26H,2-11H2,1H3/t14-,17-/m0/s1
InChIKeyJZKXUQSRJCLEHK-YOEHRIQHSA-N
MW373.42 g/mol
LogP2.72
Rot. Bonds4

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

(3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol (PubChem CID 155503735) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol
PubChem CID155503735
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name(3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol
SMILESCCC[C@@]1(CO)CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CC[C@@H]1O
InChIInChI=1S/C18H26F3N3O2/c1-2-8-17(11-25)10-24(9-7-14(17)26)16-22-13-6-4-3-5-12(13)15(23-16)18(19,20)21/h14,25-26H,2-11H2,1H3/t14-,17-/m0/s1
InChIKeyJZKXUQSRJCLEHK-YOEHRIQHSA-N
XLogP2.72
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol?
The IUPAC name of (3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol (CID 155503735) is (3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol?
The canonical SMILES for (3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol is CCC[C@@]1(CO)CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol?
The InChIKey is JZKXUQSRJCLEHK-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-2-8-17(11-25)10-24(9-7-14(17)26)16-22-13-6-4-3-5-12(13)15(23-16)18(19,20)21/h14,25-26H,2-11H2,1H3/t14-,17-/m0/s1.
What are the key properties of (3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol?
(3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol has a molecular weight of 373.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(hydroxymethyl)-3-propyl-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol is sourced from PubChem (CID 155503735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).