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

C21H18Cl2F3N5O — CID 155434461

IUPAC3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ccc(Cl)cn1)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18Cl2F3N5O/c1-12(19-28-11-29-31(19)18-5-4-16(22)9-27-18)30(10-13-2-3-13)20(32)14-6-15(21(24,25)26)8-17(23)7-14/h4-9,11-13H,2-3,10H2,1H3
InChIKeyKWSYANQDKBHWET-UHFFFAOYSA-N
MW484.31 g/mol
LogP5.60
Rot. Bonds6

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

3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 155434461) has the molecular formula C21H18Cl2F3N5O and a molecular weight of 484.31 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
PubChem CID155434461
Molecular FormulaC21H18Cl2F3N5O
Molecular Weight484.31 g/mol
Exact Mass483.08
IUPAC Name3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ccc(Cl)cn1)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18Cl2F3N5O/c1-12(19-28-11-29-31(19)18-5-4-16(22)9-27-18)30(10-13-2-3-13)20(32)14-6-15(21(24,25)26)8-17(23)7-14/h4-9,11-13H,2-3,10H2,1H3
InChIKeyKWSYANQDKBHWET-UHFFFAOYSA-N
XLogP5.60
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (CID 155434461) is 3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is CC(c1ncnn1-c1ccc(Cl)cn1)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is KWSYANQDKBHWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O/c1-12(19-28-11-29-31(19)18-5-4-16(22)9-27-18)30(10-13-2-3-13)20(32)14-6-15(21(24,25)26)8-17(23)7-14/h4-9,11-13H,2-3,10H2,1H3.
What are the key properties of 3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 484.31 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155434461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).