2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C27H23F6N5O2S — CID 10240038

IUPAC2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCS(=O)(=O)N1CCC(c2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C27H23F6N5O2S/c1-41(39,40)38-13-10-16(11-14-38)24-36-22-15-17(23-21(27(31,32)33)3-2-12-34-23)4-9-20(22)25(37-24)35-19-7-5-18(6-8-19)26(28,29)30/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,35,36,37)
InChIKeyCLTWOFBIBLORMJ-UHFFFAOYSA-N
MW595.57 g/mol
LogP6.61
Rot. Bonds5

About 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 10240038) has the molecular formula C27H23F6N5O2S and a molecular weight of 595.57 g/mol. Its IUPAC name is 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID10240038
Molecular FormulaC27H23F6N5O2S
Molecular Weight595.57 g/mol
Exact Mass595.15
IUPAC Name2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCS(=O)(=O)N1CCC(c2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C27H23F6N5O2S/c1-41(39,40)38-13-10-16(11-14-38)24-36-22-15-17(23-21(27(31,32)33)3-2-12-34-23)4-9-20(22)25(37-24)35-19-7-5-18(6-8-19)26(28,29)30/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,35,36,37)
InChIKeyCLTWOFBIBLORMJ-UHFFFAOYSA-N
XLogP6.61
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 10240038) is 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CS(=O)(=O)N1CCC(c2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is CLTWOFBIBLORMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5O2S/c1-41(39,40)38-13-10-16(11-14-38)24-36-22-15-17(23-21(27(31,32)33)3-2-12-34-23)4-9-20(22)25(37-24)35-19-7-5-18(6-8-19)26(28,29)30/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,35,36,37).
What are the key properties of 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 595.57 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10240038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).