N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C29H31F3N6O4 — CID 58522514

IUPACN-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cc(C(=O)NC2CCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C29H31F3N6O4/c1-17-14-18(25(40)34-20-8-10-38(11-9-20)12-13-39)6-7-22(17)35-28-33-15-21(29(30,31)32)26(36-28)42-23-5-3-4-19-16-37(2)27(41)24(19)23/h3-7,14-15,20,39H,8-13,16H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyYBLVBMZWOVIXOQ-UHFFFAOYSA-N
MW584.60 g/mol
LogP4.11
Rot. Bonds8

About N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522514) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522514
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC NameN-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cc(C(=O)NC2CCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C29H31F3N6O4/c1-17-14-18(25(40)34-20-8-10-38(11-9-20)12-13-39)6-7-22(17)35-28-33-15-21(29(30,31)32)26(36-28)42-23-5-3-4-19-16-37(2)27(41)24(19)23/h3-7,14-15,20,39H,8-13,16H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyYBLVBMZWOVIXOQ-UHFFFAOYSA-N
XLogP4.11
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522514) is N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1cc(C(=O)NC2CCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is YBLVBMZWOVIXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-17-14-18(25(40)34-20-8-10-38(11-9-20)12-13-39)6-7-22(17)35-28-33-15-21(29(30,31)32)26(36-28)42-23-5-3-4-19-16-37(2)27(41)24(19)23/h3-7,14-15,20,39H,8-13,16H2,1-2H3,(H,34,40)(H,33,35,36).
What are the key properties of N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 584.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).