1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

C28H27F3N6O — CID 127040740

IUPAC1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESO=C(Nc1cccc(CN2CCCCC2)c1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C28H27F3N6O/c29-28(30,31)20-7-5-9-22(15-20)34-26-24-16-23(10-11-25(24)32-18-33-26)36-27(38)35-21-8-4-6-19(14-21)17-37-12-2-1-3-13-37/h4-11,14-16,18H,1-3,12-13,17H2,(H,32,33,34)(H2,35,36,38)
InChIKeyZDTCQLGDNXTJET-UHFFFAOYSA-N
MW520.56 g/mol
LogP7.02
Rot. Bonds6

About 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (PubChem CID 127040740) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
PubChem CID127040740
Molecular FormulaC28H27F3N6O
Molecular Weight520.56 g/mol
Exact Mass520.22
IUPAC Name1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESO=C(Nc1cccc(CN2CCCCC2)c1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C28H27F3N6O/c29-28(30,31)20-7-5-9-22(15-20)34-26-24-16-23(10-11-25(24)32-18-33-26)36-27(38)35-21-8-4-6-19(14-21)17-37-12-2-1-3-13-37/h4-11,14-16,18H,1-3,12-13,17H2,(H,32,33,34)(H2,35,36,38)
InChIKeyZDTCQLGDNXTJET-UHFFFAOYSA-N
XLogP7.02
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The IUPAC name of 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (CID 127040740) is 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.
What is the SMILES notation for 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The canonical SMILES for 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is O=C(Nc1cccc(CN2CCCCC2)c1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The InChIKey is ZDTCQLGDNXTJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O/c29-28(30,31)20-7-5-9-22(15-20)34-26-24-16-23(10-11-25(24)32-18-33-26)36-27(38)35-21-8-4-6-19(14-21)17-37-12-2-1-3-13-37/h4-11,14-16,18H,1-3,12-13,17H2,(H,32,33,34)(H2,35,36,38).
What are the key properties of 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea has a molecular weight of 520.56 g/mol, XLogP of 7.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is sourced from PubChem (CID 127040740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).