3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C24H24ClF3N4OS — CID 42660464

IUPAC3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCCN(C)c1cc(Cl)nc(SCc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C24H24ClF3N4OS/c1-3-10-32(2)21-13-20(25)30-23(31-21)34-15-17-7-4-8-18(11-17)22(33)29-14-16-6-5-9-19(12-16)24(26,27)28/h4-9,11-13H,3,10,14-15H2,1-2H3,(H,29,33)
InChIKeyBZMFUWQLHASFHF-UHFFFAOYSA-N
MW509.00 g/mol
LogP6.22
Rot. Bonds9

About 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 42660464) has the molecular formula C24H24ClF3N4OS and a molecular weight of 509.00 g/mol. Its IUPAC name is 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID42660464
Molecular FormulaC24H24ClF3N4OS
Molecular Weight509.00 g/mol
Exact Mass508.13
IUPAC Name3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCCN(C)c1cc(Cl)nc(SCc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C24H24ClF3N4OS/c1-3-10-32(2)21-13-20(25)30-23(31-21)34-15-17-7-4-8-18(11-17)22(33)29-14-16-6-5-9-19(12-16)24(26,27)28/h4-9,11-13H,3,10,14-15H2,1-2H3,(H,29,33)
InChIKeyBZMFUWQLHASFHF-UHFFFAOYSA-N
XLogP6.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42754463
3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 3950620
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
CID 42754278
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 4559958
3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 83281747
N-ethyl-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46143779
N-[2-(dimethylamino)ethyl]-3-[[4-[methyl(propyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824213
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 42754498
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42771885

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 42660464) is 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is CCCN(C)c1cc(Cl)nc(SCc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is BZMFUWQLHASFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4OS/c1-3-10-32(2)21-13-20(25)30-23(31-21)34-15-17-7-4-8-18(11-17)22(33)29-14-16-6-5-9-19(12-16)24(26,27)28/h4-9,11-13H,3,10,14-15H2,1-2H3,(H,29,33).
What are the key properties of 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 509.00 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 42660464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).