1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide

C28H24F6N6O — CID 23537006

IUPAC1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C28H24F6N6O/c29-27(30,31)18-4-6-19(7-5-18)37-26-20-8-3-17(24-21(28(32,33)34)2-1-11-36-24)14-22(20)38-23(39-26)15-40-12-9-16(10-13-40)25(35)41/h1-8,11,14,16H,9-10,12-13,15H2,(H2,35,41)(H,37,38,39)
InChIKeyBMBAMAWYXZVAPC-UHFFFAOYSA-N
MW574.53 g/mol
LogP6.17
Rot. Bonds6

About 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide

1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 23537006) has the molecular formula C28H24F6N6O and a molecular weight of 574.53 g/mol. Its IUPAC name is 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide
PubChem CID23537006
Molecular FormulaC28H24F6N6O
Molecular Weight574.53 g/mol
Exact Mass574.19
IUPAC Name1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C28H24F6N6O/c29-27(30,31)18-4-6-19(7-5-18)37-26-20-8-3-17(24-21(28(32,33)34)2-1-11-36-24)14-22(20)38-23(39-26)15-40-12-9-16(10-13-40)25(35)41/h1-8,11,14,16H,9-10,12-13,15H2,(H2,35,41)(H,37,38,39)
InChIKeyBMBAMAWYXZVAPC-UHFFFAOYSA-N
XLogP6.17
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide (CID 23537006) is 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is BMBAMAWYXZVAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N6O/c29-27(30,31)18-4-6-19(7-5-18)37-26-20-8-3-17(24-21(28(32,33)34)2-1-11-36-24)14-22(20)38-23(39-26)15-40-12-9-16(10-13-40)25(35)41/h1-8,11,14,16H,9-10,12-13,15H2,(H2,35,41)(H,37,38,39).
What are the key properties of 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide?
1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 574.53 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 23537006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).