N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C20H14F6N4O — CID 53233722

IUPACN-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H14F6N4O/c21-19(22,23)13-3-1-2-12(8-13)18(6-7-18)17(31)29-15-9-14(20(24,25)26)4-5-16(15)30-11-27-10-28-30/h1-5,8-11H,6-7H2,(H,29,31)
InChIKeyDKUMEJYZEFVPFS-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.98
Rot. Bonds4

About N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 53233722) has the molecular formula C20H14F6N4O and a molecular weight of 440.35 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID53233722
Molecular FormulaC20H14F6N4O
Molecular Weight440.35 g/mol
Exact Mass440.11
IUPAC NameN-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H14F6N4O/c21-19(22,23)13-3-1-2-12(8-13)18(6-7-18)17(31)29-15-9-14(20(24,25)26)4-5-16(15)30-11-27-10-28-30/h1-5,8-11H,6-7H2,(H,29,31)
InChIKeyDKUMEJYZEFVPFS-UHFFFAOYSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 8097905
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 24686140
N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-1-phenylcyclopropane-1-carboxamide
CID 8025189
7-Methyl-4-(3-[1,2,4]triazol-1-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 18548737
4-chloro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2330456
4-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2334526
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734
2-chloro-4-fluoro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24399068
2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 9504912
4-(dimethylamino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2335893
1-(3-chlorophenyl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 53233723
4-cyano-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 4827986

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 53233722) is N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is DKUMEJYZEFVPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O/c21-19(22,23)13-3-1-2-12(8-13)18(6-7-18)17(31)29-15-9-14(20(24,25)26)4-5-16(15)30-11-27-10-28-30/h1-5,8-11H,6-7H2,(H,29,31).
What are the key properties of N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 440.35 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 53233722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).