2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline

C29H26F6N4 — CID 91050318

IUPAC2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline
SMILESCC1CCCCN1CCc1nc(-c2cccc(C(F)(F)F)c2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C29H26F6N4/c1-18-6-2-3-14-39(18)15-12-25-37-24-17-20(27-23(29(33,34)35)9-5-13-36-27)10-11-22(24)26(38-25)19-7-4-8-21(16-19)28(30,31)32/h4-5,7-11,13,16-18H,2-3,6,12,14-15H2,1H3
InChIKeyNNLHSMGPBQCHHM-UHFFFAOYSA-N
MW544.54 g/mol
LogP7.81
Rot. Bonds5

About 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline

2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline (PubChem CID 91050318) has the molecular formula C29H26F6N4 and a molecular weight of 544.54 g/mol. Its IUPAC name is 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline.

Molecular Properties

Compound Name2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline
PubChem CID91050318
Molecular FormulaC29H26F6N4
Molecular Weight544.54 g/mol
Exact Mass544.21
IUPAC Name2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline
SMILESCC1CCCCN1CCc1nc(-c2cccc(C(F)(F)F)c2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C29H26F6N4/c1-18-6-2-3-14-39(18)15-12-25-37-24-17-20(27-23(29(33,34)35)9-5-13-36-27)10-11-22(24)26(38-25)19-7-4-8-21(16-19)28(30,31)32/h4-5,7-11,13,16-18H,2-3,6,12,14-15H2,1H3
InChIKeyNNLHSMGPBQCHHM-UHFFFAOYSA-N
XLogP7.81
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030029
1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-2-carboxylic acid
CID 59811146
2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
CID 59015786
5-[(2-methylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 138638550
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 58970438
2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 23537077
N-[4-tert-butyl-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 71058772
4-[2-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]ethyl]piperazine-1-carbaldehyde
CID 22030448
2-(2-methoxy-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 90917343
1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide
CID 23537006
2-(azepan-1-ylmethyl)-N-(2-phenylethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 11547916
N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 58970399

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
The IUPAC name of 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline (CID 91050318) is 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline.
What is the SMILES notation for 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
The canonical SMILES for 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline is CC1CCCCN1CCc1nc(-c2cccc(C(F)(F)F)c2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
The InChIKey is NNLHSMGPBQCHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4/c1-18-6-2-3-14-39(18)15-12-25-37-24-17-20(27-23(29(33,34)35)9-5-13-36-27)10-11-22(24)26(38-25)19-7-4-8-21(16-19)28(30,31)32/h4-5,7-11,13,16-18H,2-3,6,12,14-15H2,1H3.
What are the key properties of 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline?
2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline has a molecular weight of 544.54 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpiperidin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline is sourced from PubChem (CID 91050318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).