2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide

C21H20ClF3N6O — CID 146189928

IUPAC2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N6O/c1-13(19-28-12-29-31(19)20-26-5-2-6-27-20)30(11-14-3-4-14)18(32)9-15-7-16(21(23,24)25)10-17(22)8-15/h2,5-8,10,12-14H,3-4,9,11H2,1H3
InChIKeyYTOPYHOLAMCJNS-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.27
Rot. Bonds7

About 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide

2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 146189928) has the molecular formula C21H20ClF3N6O and a molecular weight of 464.88 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID146189928
Molecular FormulaC21H20ClF3N6O
Molecular Weight464.88 g/mol
Exact Mass464.13
IUPAC Name2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N6O/c1-13(19-28-12-29-31(19)20-26-5-2-6-27-20)30(11-14-3-4-14)18(32)9-15-7-16(21(23,24)25)10-17(22)8-15/h2,5-8,10,12-14H,3-4,9,11H2,1H3
InChIKeyYTOPYHOLAMCJNS-UHFFFAOYSA-N
XLogP4.27
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide (CID 146189928) is 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide is CC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)Cc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is YTOPYHOLAMCJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O/c1-13(19-28-12-29-31(19)20-26-5-2-6-27-20)30(11-14-3-4-14)18(32)9-15-7-16(21(23,24)25)10-17(22)8-15/h2,5-8,10,12-14H,3-4,9,11H2,1H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide?
2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 464.88 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 146189928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).