4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C29H33F3N6O4 — CID 58525323

IUPAC4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CC(=O)N(C)C)c2)n1
InChIInChI=1S/C29H33F3N6O4/c1-37(2)25(39)15-18-6-5-7-21(14-18)42-27-22(29(30,31)32)17-33-28(36-27)35-23-9-8-19(16-24(23)41-4)26(40)34-20-10-12-38(3)13-11-20/h5-9,14,16-17,20H,10-13,15H2,1-4H3,(H,34,40)(H,33,35,36)
InChIKeyCWNDKJMGQYZDSD-UHFFFAOYSA-N
MW586.62 g/mol
LogP4.49
Rot. Bonds9

About 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58525323) has the molecular formula C29H33F3N6O4 and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58525323
Molecular FormulaC29H33F3N6O4
Molecular Weight586.62 g/mol
Exact Mass586.25
IUPAC Name4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CC(=O)N(C)C)c2)n1
InChIInChI=1S/C29H33F3N6O4/c1-37(2)25(39)15-18-6-5-7-21(14-18)42-27-22(29(30,31)32)17-33-28(36-27)35-23-9-8-19(16-24(23)41-4)26(40)34-20-10-12-38(3)13-11-20/h5-9,14,16-17,20H,10-13,15H2,1-4H3,(H,34,40)(H,33,35,36)
InChIKeyCWNDKJMGQYZDSD-UHFFFAOYSA-N
XLogP4.49
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58525323) is 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CC(=O)N(C)C)c2)n1.
What is the InChIKey of 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is CWNDKJMGQYZDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O4/c1-37(2)25(39)15-18-6-5-7-21(14-18)42-27-22(29(30,31)32)17-33-28(36-27)35-23-9-8-19(16-24(23)41-4)26(40)34-20-10-12-38(3)13-11-20/h5-9,14,16-17,20H,10-13,15H2,1-4H3,(H,34,40)(H,33,35,36).
What are the key properties of 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 586.62 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58525323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).