3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

C22H17ClF3N7O — CID 146197535

IUPAC3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(Cc1ccccn1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N7O/c1-14(19-30-13-31-33(19)21-28-7-4-8-29-21)32(12-18-5-2-3-6-27-18)20(34)15-9-16(22(24,25)26)11-17(23)10-15/h2-11,13-14H,12H2,1H3
InChIKeyCDOHPXHLJBKXEG-UHFFFAOYSA-N
MW487.87 g/mol
LogP4.53
Rot. Bonds6

About 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 146197535) has the molecular formula C22H17ClF3N7O and a molecular weight of 487.87 g/mol. Its IUPAC name is 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID146197535
Molecular FormulaC22H17ClF3N7O
Molecular Weight487.87 g/mol
Exact Mass487.11
IUPAC Name3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(Cc1ccccn1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N7O/c1-14(19-30-13-31-33(19)21-28-7-4-8-29-21)32(12-18-5-2-3-6-27-18)20(34)15-9-16(22(24,25)26)11-17(23)10-15/h2-11,13-14H,12H2,1H3
InChIKeyCDOHPXHLJBKXEG-UHFFFAOYSA-N
XLogP4.53
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.87
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
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-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethylsulfanyl)benzamide
CID 139466728
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)-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-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 156701045
3-[ethyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-2,5-bis(trifluoromethyl)benzenesulfonic acid
CID 172561318
3-chloro-N-(cyclopropylmethyl)-N-[1-(2-pyridin-2-ylphenyl)ethyl]-5-(trifluoromethyl)benzamide
CID 162501321
N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[2-(trifluoromethyl)cyclopropyl]benzamide
CID 146289542

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 146197535) is 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is CC(c1ncnn1-c1ncccn1)N(Cc1ccccn1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CDOHPXHLJBKXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N7O/c1-14(19-30-13-31-33(19)21-28-7-4-8-29-21)32(12-18-5-2-3-6-27-18)20(34)15-9-16(22(24,25)26)11-17(23)10-15/h2-11,13-14H,12H2,1H3.
What are the key properties of 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 487.87 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 146197535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).