N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide

C30H36F3N7O — CID 25061536

IUPACN-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESCN1CCC(N(CCN2CCCC2)C(=O)c2ccc(Nc3nccc(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C30H36F3N7O/c1-38-17-12-26(13-18-38)40(20-19-39-15-2-3-16-39)28(41)22-7-9-24(10-8-22)36-29-34-14-11-27(37-29)35-25-6-4-5-23(21-25)30(31,32)33/h4-11,14,21,26H,2-3,12-13,15-20H2,1H3,(H2,34,35,36,37)
InChIKeyODOGVOGDLJBGGU-UHFFFAOYSA-N
MW567.66 g/mol
LogP5.61
Rot. Bonds9

About N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide

N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 25061536) has the molecular formula C30H36F3N7O and a molecular weight of 567.66 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
PubChem CID25061536
Molecular FormulaC30H36F3N7O
Molecular Weight567.66 g/mol
Exact Mass567.29
IUPAC NameN-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESCN1CCC(N(CCN2CCCC2)C(=O)c2ccc(Nc3nccc(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C30H36F3N7O/c1-38-17-12-26(13-18-38)40(20-19-39-15-2-3-16-39)28(41)22-7-9-24(10-8-22)36-29-34-14-11-27(37-29)35-25-6-4-5-23(21-25)30(31,32)33/h4-11,14,21,26H,2-3,12-13,15-20H2,1H3,(H2,34,35,36,37)
InChIKeyODOGVOGDLJBGGU-UHFFFAOYSA-N
XLogP5.61
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide (CID 25061536) is N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide is CN1CCC(N(CCN2CCCC2)C(=O)c2ccc(Nc3nccc(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is ODOGVOGDLJBGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O/c1-38-17-12-26(13-18-38)40(20-19-39-15-2-3-16-39)28(41)22-7-9-24(10-8-22)36-29-34-14-11-27(37-29)35-25-6-4-5-23(21-25)30(31,32)33/h4-11,14,21,26H,2-3,12-13,15-20H2,1H3,(H2,34,35,36,37).
What are the key properties of N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 567.66 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25061536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).