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

C22H19F7N6O2 — CID 156700711

IUPACN-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1cc(OC(F)(F)C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F7N6O2/c1-12(17-32-11-33-35(17)20-30-5-2-6-31-20)34(10-13-3-4-13)18(36)14-7-15(21(25,26)27)9-16(8-14)37-22(28,29)19(23)24/h2,5-9,11-13,19H,3-4,10H2,1H3
InChIKeyJNKJDQWUAPULIU-UHFFFAOYSA-N
MW532.42 g/mol
LogP4.93
Rot. Bonds9

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

N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide (PubChem CID 156700711) has the molecular formula C22H19F7N6O2 and a molecular weight of 532.42 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide
PubChem CID156700711
Molecular FormulaC22H19F7N6O2
Molecular Weight532.42 g/mol
Exact Mass532.15
IUPAC NameN-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1cc(OC(F)(F)C(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F7N6O2/c1-12(17-32-11-33-35(17)20-30-5-2-6-31-20)34(10-13-3-4-13)18(36)14-7-15(21(25,26)27)9-16(8-14)37-22(28,29)19(23)24/h2,5-9,11-13,19H,3-4,10H2,1H3
InChIKeyJNKJDQWUAPULIU-UHFFFAOYSA-N
XLogP4.93
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of 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) is N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide is CC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1cc(OC(F)(F)C(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is JNKJDQWUAPULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N6O2/c1-12(17-32-11-33-35(17)20-30-5-2-6-31-20)34(10-13-3-4-13)18(36)14-7-15(21(25,26)27)9-16(8-14)37-22(28,29)19(23)24/h2,5-9,11-13,19H,3-4,10H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide?
N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 532.42 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 156700711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).