N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C25H25F3N6O4 — CID 141359210

IUPACN-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(-c2nc(Nc3ccc(C(=O)NC4CCN(C(=O)CO)CC4)cc3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C25H25F3N6O4/c1-38-20-7-4-16(12-29-20)22-19(25(26,27)28)13-30-24(33-22)32-17-5-2-15(3-6-17)23(37)31-18-8-10-34(11-9-18)21(36)14-35/h2-7,12-13,18,35H,8-11,14H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyNATAYGVQVDYOHT-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.02
Rot. Bonds7

About N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 141359210) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID141359210
Molecular FormulaC25H25F3N6O4
Molecular Weight530.51 g/mol
Exact Mass530.19
IUPAC NameN-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(-c2nc(Nc3ccc(C(=O)NC4CCN(C(=O)CO)CC4)cc3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C25H25F3N6O4/c1-38-20-7-4-16(12-29-20)22-19(25(26,27)28)13-30-24(33-22)32-17-5-2-15(3-6-17)23(37)31-18-8-10-34(11-9-18)21(36)14-35/h2-7,12-13,18,35H,8-11,14H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyNATAYGVQVDYOHT-UHFFFAOYSA-N
XLogP3.02
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

ethyl 4-[(6-methoxypyridine-3-carbonyl)amino]piperidine-1-carboxylate
CID 31844781
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67100254
methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
CID 141359201
N-[4-(cyclopropylcarbamoyl)phenyl]-6-methoxypyridine-3-carboxamide
CID 51300111
ethyl 4-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261809
methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 158698193
4-benzamido-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperidine-1-carboxamide
CID 47041270
N-[1-(furan-3-carbonyl)piperidin-4-yl]-6-methoxypyridine-3-carboxamide
CID 38214016
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
4-(trifluoromethyl)-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108558559
4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58201158
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 141359210) is N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1ccc(-c2nc(Nc3ccc(C(=O)NC4CCN(C(=O)CO)CC4)cc3)ncc2C(F)(F)F)cn1.
What is the InChIKey of N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is NATAYGVQVDYOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c1-38-20-7-4-16(12-29-20)22-19(25(26,27)28)13-30-24(33-22)32-17-5-2-15(3-6-17)23(37)31-18-8-10-34(11-9-18)21(36)14-35/h2-7,12-13,18,35H,8-11,14H2,1H3,(H,31,37)(H,30,32,33).
What are the key properties of N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 530.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyacetyl)piperidin-4-yl]-4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 141359210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).