2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H29F6N5O4S2 — CID 87997166

IUPAC2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCS(=O)(=O)C1(S(C)(=O)=O)CCCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C30H29F6N5O4S2/c1-46(42,43)28(47(2,44)45)13-4-15-41(18-28)16-12-25-39-24-17-19(26-23(30(34,35)36)5-3-14-37-26)6-11-22(24)27(40-25)38-21-9-7-20(8-10-21)29(31,32)33/h3,5-11,14,17H,4,12-13,15-16,18H2,1-2H3,(H,38,39,40)
InChIKeySKOCHCKYGIGUOM-UHFFFAOYSA-N
MW701.72 g/mol
LogP5.90
Rot. Bonds8

About 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 87997166) has the molecular formula C30H29F6N5O4S2 and a molecular weight of 701.72 g/mol. Its IUPAC name is 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID87997166
Molecular FormulaC30H29F6N5O4S2
Molecular Weight701.72 g/mol
Exact Mass701.16
IUPAC Name2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCS(=O)(=O)C1(S(C)(=O)=O)CCCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C30H29F6N5O4S2/c1-46(42,43)28(47(2,44)45)13-4-15-41(18-28)16-12-25-39-24-17-19(26-23(30(34,35)36)5-3-14-37-26)6-11-22(24)27(40-25)38-21-9-7-20(8-10-21)29(31,32)33/h3,5-11,14,17H,4,12-13,15-16,18H2,1-2H3,(H,38,39,40)
InChIKeySKOCHCKYGIGUOM-UHFFFAOYSA-N
XLogP5.90
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.72
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 87997166) is 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CS(=O)(=O)C1(S(C)(=O)=O)CCCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C1.
What is the InChIKey of 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is SKOCHCKYGIGUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O4S2/c1-46(42,43)28(47(2,44)45)13-4-15-41(18-28)16-12-25-39-24-17-19(26-23(30(34,35)36)5-3-14-37-26)6-11-22(24)27(40-25)38-21-9-7-20(8-10-21)29(31,32)33/h3,5-11,14,17H,4,12-13,15-16,18H2,1-2H3,(H,38,39,40).
What are the key properties of 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 701.72 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 87997166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).