3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

C26H25F3N6O2 — CID 52950108

IUPAC3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H25F3N6O2/c1-15-10-17(13-30)11-16(2)22(15)37-24-21(26(27,28)29)14-32-25(34-24)33-19-6-8-35(9-7-19)20-5-3-4-18(12-20)23(31)36/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,31,36)(H,32,33,34)
InChIKeyDJTPMKUBCLTTCX-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.96
Rot. Bonds6

About 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide

3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (PubChem CID 52950108) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
PubChem CID52950108
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H25F3N6O2/c1-15-10-17(13-30)11-16(2)22(15)37-24-21(26(27,28)29)14-32-25(34-24)33-19-6-8-35(9-7-19)20-5-3-4-18(12-20)23(31)36/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,31,36)(H,32,33,34)
InChIKeyDJTPMKUBCLTTCX-UHFFFAOYSA-N
XLogP4.96
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 24958411
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855591
4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24958408
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]benzamide;4-[[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 161403933
N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide
CID 67338943
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855613
4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 67338940
4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 141205764
4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24960231
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 147979032
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
CID 52946428

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The IUPAC name of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide (CID 52950108) is 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1C(F)(F)F.
What is the InChIKey of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
The InChIKey is DJTPMKUBCLTTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-15-10-17(13-30)11-16(2)22(15)37-24-21(26(27,28)29)14-32-25(34-24)33-19-6-8-35(9-7-19)20-5-3-4-18(12-20)23(31)36/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,31,36)(H,32,33,34).
What are the key properties of 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide?
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide has a molecular weight of 510.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 52950108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).