4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

C25H26F3N5OS — CID 42826626

IUPAC4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCC1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCc3ccncc3)cc2)n1
InChIInChI=1S/C25H26F3N5OS/c1-17-4-2-3-13-33(17)22-14-21(25(26,27)28)31-24(32-22)35-16-19-5-7-20(8-6-19)23(34)30-15-18-9-11-29-12-10-18/h5-12,14,17H,2-4,13,15-16H2,1H3,(H,30,34)
InChIKeyRKHZLUDLCICACH-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.49
Rot. Bonds7

About 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide

4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 42826626) has the molecular formula C25H26F3N5OS and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID42826626
Molecular FormulaC25H26F3N5OS
Molecular Weight501.58 g/mol
Exact Mass501.18
IUPAC Name4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCC1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCc3ccncc3)cc2)n1
InChIInChI=1S/C25H26F3N5OS/c1-17-4-2-3-13-33(17)22-14-21(25(26,27)28)31-24(32-22)35-16-19-5-7-20(8-6-19)23(34)30-15-18-9-11-29-12-10-18/h5-12,14,17H,2-4,13,15-16H2,1H3,(H,30,34)
InChIKeyRKHZLUDLCICACH-UHFFFAOYSA-N
XLogP5.49
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 93148033
5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42824945
4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42823797
[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42680021
[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 93148046
4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 129422640
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780962
[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 93146254
4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 46147381
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133180187
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 46147943

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide (CID 42826626) is 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is CC1CCCCN1c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCc3ccncc3)cc2)n1.
What is the InChIKey of 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is RKHZLUDLCICACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5OS/c1-17-4-2-3-13-33(17)22-14-21(25(26,27)28)31-24(32-22)35-16-19-5-7-20(8-6-19)23(34)30-15-18-9-11-29-12-10-18/h5-12,14,17H,2-4,13,15-16H2,1H3,(H,30,34).
What are the key properties of 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide?
4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 501.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 42826626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).