4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

C31H36F3N5O2 — CID 157263553

IUPAC4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1cc(C2CCCN(CCO)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C31H36F3N5O2/c1-19-16-21(22-7-5-13-39(18-22)14-15-40)10-11-24(19)37-29-35-17-23(31(32,33)34)25(38-29)12-9-20-6-4-8-26-27(20)30(2,3)28(41)36-26/h4,6,8,10-11,16-17,22,40H,5,7,9,12-15,18H2,1-3H3,(H,36,41)(H,35,37,38)
InChIKeyAXSWFTGUPZRYMG-UHFFFAOYSA-N
MW567.66 g/mol
LogP5.73
Rot. Bonds8

About 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 157263553) has the molecular formula C31H36F3N5O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID157263553
Molecular FormulaC31H36F3N5O2
Molecular Weight567.66 g/mol
Exact Mass567.28
IUPAC Name4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1cc(C2CCCN(CCO)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C31H36F3N5O2/c1-19-16-21(22-7-5-13-39(18-22)14-15-40)10-11-24(19)37-29-35-17-23(31(32,33)34)25(38-29)12-9-20-6-4-8-26-27(20)30(2,3)28(41)36-26/h4,6,8,10-11,16-17,22,40H,5,7,9,12-15,18H2,1-3H3,(H,36,41)(H,35,37,38)
InChIKeyAXSWFTGUPZRYMG-UHFFFAOYSA-N
XLogP5.73
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (CID 157263553) is 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is Cc1cc(C2CCCN(CCO)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1.
What is the InChIKey of 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is AXSWFTGUPZRYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O2/c1-19-16-21(22-7-5-13-39(18-22)14-15-40)10-11-24(19)37-29-35-17-23(31(32,33)34)25(38-29)12-9-20-6-4-8-26-27(20)30(2,3)28(41)36-26/h4,6,8,10-11,16-17,22,40H,5,7,9,12-15,18H2,1-3H3,(H,36,41)(H,35,37,38).
What are the key properties of 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 567.66 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-3-yl]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 157263553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).