3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide

C20H18ClF3N6OS — CID 139466728

IUPAC3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1cc(Cl)cc(SC(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N6OS/c1-12(17-27-11-28-30(17)19-25-5-2-6-26-19)29(10-13-3-4-13)18(31)14-7-15(21)9-16(8-14)32-20(22,23)24/h2,5-9,11-13H,3-4,10H2,1H3
InChIKeyPJUKQEJVUWNQGV-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.94
Rot. Bonds7

About 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide

3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide (PubChem CID 139466728) has the molecular formula C20H18ClF3N6OS and a molecular weight of 482.92 g/mol. Its IUPAC name is 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide
PubChem CID139466728
Molecular FormulaC20H18ClF3N6OS
Molecular Weight482.92 g/mol
Exact Mass482.09
IUPAC Name3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1cc(Cl)cc(SC(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N6OS/c1-12(17-27-11-28-30(17)19-25-5-2-6-26-19)29(10-13-3-4-13)18(31)14-7-15(21)9-16(8-14)32-20(22,23)24/h2,5-9,11-13H,3-4,10H2,1H3
InChIKeyPJUKQEJVUWNQGV-UHFFFAOYSA-N
XLogP4.94
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclopropylmethyl)-2-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 135195110
3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 155434470
2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 146189928
N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide
CID 156700711
N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[2-(trifluoromethyl)cyclopropyl]benzamide
CID 146289542
N-(cyclopropylmethyl)-3-[1-methyl-2-(trifluoromethyl)cyclopropyl]-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 161151358
3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
CID 146189771
N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 170226932
3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
CID 155434461
3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 146197535
N-(cyclopropylmethyl)-2-methylsulfonyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 155676492
3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide
CID 162501321

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide (CID 139466728) is 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide is CC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1cc(Cl)cc(SC(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide?
The InChIKey is PJUKQEJVUWNQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6OS/c1-12(17-27-11-28-30(17)19-25-5-2-6-26-19)29(10-13-3-4-13)18(31)14-7-15(21)9-16(8-14)32-20(22,23)24/h2,5-9,11-13H,3-4,10H2,1H3.
What are the key properties of 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide?
3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide has a molecular weight of 482.92 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 139466728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).