N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C22H20F3N5O2 — CID 43063990

IUPACN-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCC(NC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H20F3N5O2/c1-13(14-8-10-16(11-9-14)27-20(31)15-6-7-15)26-21(32)18-12-30(29-28-18)19-5-3-2-4-17(19)22(23,24)25/h2-5,8-13,15H,6-7H2,1H3,(H,26,32)(H,27,31)
InChIKeyCARHOFUVHHZSPT-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.13
Rot. Bonds6

About N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 43063990) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID43063990
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC NameN-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCC(NC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H20F3N5O2/c1-13(14-8-10-16(11-9-14)27-20(31)15-6-7-15)26-21(32)18-12-30(29-28-18)19-5-3-2-4-17(19)22(23,24)25/h2-5,8-13,15H,6-7H2,1H3,(H,26,32)(H,27,31)
InChIKeyCARHOFUVHHZSPT-UHFFFAOYSA-N
XLogP4.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
N-(2-amino-1-cyclohexylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119592024
N-(2-methylpiperidin-4-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 120599354
N-propyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxamide
CID 112819537
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N-[4-[1-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 86860974
N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876313
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886994
N-[2-(aminomethyl)cyclopentyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119605119
4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid
CID 67019940
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-4-(methylsulfanylmethyl)benzamide
CID 46468865

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 43063990) is N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is CC(NC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is CARHOFUVHHZSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13(14-8-10-16(11-9-14)27-20(31)15-6-7-15)26-21(32)18-12-30(29-28-18)19-5-3-2-4-17(19)22(23,24)25/h2-5,8-13,15H,6-7H2,1H3,(H,26,32)(H,27,31).
What are the key properties of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 43063990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).