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

C25H25ClF3N5O3 — CID 58525361

IUPAC4-[[4-(2-chlorophenoxy)-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(Oc2ccccc2Cl)n1
InChIInChI=1S/C25H25ClF3N5O3/c1-34-11-9-16(10-12-34)31-22(35)15-7-8-19(21(13-15)36-2)32-24-30-14-17(25(27,28)29)23(33-24)37-20-6-4-3-5-18(20)26/h3-8,13-14,16H,9-12H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyAKQKOKBVFPPNLV-UHFFFAOYSA-N
MW535.95 g/mol
LogP5.52
Rot. Bonds7

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

4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58525361) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58525361
Molecular FormulaC25H25ClF3N5O3
Molecular Weight535.95 g/mol
Exact Mass535.16
IUPAC Name4-[[4-(2-chlorophenoxy)-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(Oc2ccccc2Cl)n1
InChIInChI=1S/C25H25ClF3N5O3/c1-34-11-9-16(10-12-34)31-22(35)15-7-8-19(21(13-15)36-2)32-24-30-14-17(25(27,28)29)23(33-24)37-20-6-4-3-5-18(20)26/h3-8,13-14,16H,9-12H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyAKQKOKBVFPPNLV-UHFFFAOYSA-N
XLogP5.52
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.95
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

Ifebemtinib
CID 46207957
Ro3280
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Gne-7915
CID 58539171
HG-10-102-01
CID 58539301
(4-{[4-(Cyclopropylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino}-2-Fluoro-5-Methoxyphenyl)(Morpholin-4-Yl)methanone
CID 71451847
2-(Methylamino)pyrimidine 54
CID 23646933
[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
(4-(5-Bromo-4-(methylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)(morpholino)methanone
CID 58539140
N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449312
2-chloro-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 71654873
4-[(9-cyclohexyl-5-methyl-6-oxidanylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25015463
3-methoxy-4-[[5-methyl-6-oxidanylidene-9-(phenylmethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610360

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58525361) is 4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-(2-chlorophenoxy)-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(Oc2ccccc2Cl)n1.
What is the InChIKey of 4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is AKQKOKBVFPPNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3/c1-34-11-9-16(10-12-34)31-22(35)15-7-8-19(21(13-15)36-2)32-24-30-14-17(25(27,28)29)23(33-24)37-20-6-4-3-5-18(20)26/h3-8,13-14,16H,9-12H2,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of 4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 535.95 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58525361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).