1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea

C27H25F3N6O3S — CID 10128999

IUPAC1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)22-7-4-14-31-24(22)17-8-13-21-23(15-17)32-16-33-25(21)34-19-9-11-20(12-10-19)40(38,39)36-26(37)35-18-5-2-1-3-6-18/h4,7-16,18H,1-3,5-6H2,(H,32,33,34)(H2,35,36,37)
InChIKeyHDFJMNGULFRRJI-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.77
Rot. Bonds6

About 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea

1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea (PubChem CID 10128999) has the molecular formula C27H25F3N6O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea
PubChem CID10128999
Molecular FormulaC27H25F3N6O3S
Molecular Weight570.60 g/mol
Exact Mass570.17
IUPAC Name1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)22-7-4-14-31-24(22)17-8-13-21-23(15-17)32-16-33-25(21)34-19-9-11-20(12-10-19)40(38,39)36-26(37)35-18-5-2-1-3-6-18/h4,7-16,18H,1-3,5-6H2,(H,32,33,34)(H2,35,36,37)
InChIKeyHDFJMNGULFRRJI-UHFFFAOYSA-N
XLogP5.77
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea?
The IUPAC name of 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea (CID 10128999) is 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea?
The canonical SMILES for 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea is O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea?
The InChIKey is HDFJMNGULFRRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3S/c28-27(29,30)22-7-4-14-31-24(22)17-8-13-21-23(15-17)32-16-33-25(21)34-19-9-11-20(12-10-19)40(38,39)36-26(37)35-18-5-2-1-3-6-18/h4,7-16,18H,1-3,5-6H2,(H,32,33,34)(H2,35,36,37).
What are the key properties of 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea?
1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea has a molecular weight of 570.60 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]sulfonylurea is sourced from PubChem (CID 10128999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).