1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol

C21H24F3N3O2 — CID 170510986

IUPAC1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CCC(O)C2)cc1-c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C21H24F3N3O2/c1-29-18-7-6-13(11-27-9-8-14(28)12-27)10-16(18)20-25-17-5-3-2-4-15(17)19(26-20)21(22,23)24/h6-7,10,14,28H,2-5,8-9,11-12H2,1H3
InChIKeyHFJLTYJGFRUXTL-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.62
Rot. Bonds4

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

1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 170510986) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol
PubChem CID170510986
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CCC(O)C2)cc1-c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C21H24F3N3O2/c1-29-18-7-6-13(11-27-9-8-14(28)12-27)10-16(18)20-25-17-5-3-2-4-15(17)19(26-20)21(22,23)24/h6-7,10,14,28H,2-5,8-9,11-12H2,1H3
InChIKeyHFJLTYJGFRUXTL-UHFFFAOYSA-N
XLogP3.62
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
1-[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyrrolidin-3-ol
CID 165424536
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
(3S)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-ol
CID 103883025
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76981314
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidin-3-ol
CID 111111498
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70765614

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol (CID 170510986) is 1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol is COc1ccc(CN2CCC(O)C2)cc1-c1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is HFJLTYJGFRUXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-29-18-7-6-13(11-27-9-8-14(28)12-27)10-16(18)20-25-17-5-3-2-4-15(17)19(26-20)21(22,23)24/h6-7,10,14,28H,2-5,8-9,11-12H2,1H3.
What are the key properties of 1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol?
1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 407.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-3-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 170510986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).