[(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol

C20H29F3N4O — CID 133123369

IUPAC[(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C[C@@H]1CN1CCCCC1
InChIInChI=1S/C20H29F3N4O/c21-20(22,23)18-16-6-2-3-7-17(16)24-19(25-18)27-11-14(15(12-27)13-28)10-26-8-4-1-5-9-26/h14-15,28H,1-13H2/t14-,15-/m0/s1
InChIKeyZJKWBWKMCCEKLN-GJZGRUSLSA-N
MW398.47 g/mol
LogP2.90
Rot. Bonds4

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

[(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol (PubChem CID 133123369) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is [(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
PubChem CID133123369
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC Name[(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C[C@@H]1CN1CCCCC1
InChIInChI=1S/C20H29F3N4O/c21-20(22,23)18-16-6-2-3-7-17(16)24-19(25-18)27-11-14(15(12-27)13-28)10-26-8-4-1-5-9-26/h14-15,28H,1-13H2/t14-,15-/m0/s1
InChIKeyZJKWBWKMCCEKLN-GJZGRUSLSA-N
XLogP2.90
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R*,4R*)-1-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol
CID 72890685
[(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
2,2-Difluoro-3-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]propan-1-ol
CID 138019284
(3R*,4R*)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol
CID 70747612
{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
trans-4-Ethoxy-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-ol
CID 91797038
[(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
[1-(2-{[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}ethyl)piperidin-3-yl]methanol
CID 131898075

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol (CID 133123369) is [(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol is OC[C@@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C[C@@H]1CN1CCCCC1.
What is the InChIKey of [(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol?
The InChIKey is ZJKWBWKMCCEKLN-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H29F3N4O/c21-20(22,23)18-16-6-2-3-7-17(16)24-19(25-18)27-11-14(15(12-27)13-28)10-26-8-4-1-5-9-26/h14-15,28H,1-13H2/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol?
[(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol has a molecular weight of 398.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 133123369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).