N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C21H18F3N5O2 — CID 30886994

IUPACN-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCC2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)16-8-1-2-9-18(16)29-13-17(26-27-29)19(30)25-15-7-5-6-14(12-15)20(31)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11H2,(H,25,30)
InChIKeyPXOPCZFZWQUZNP-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.77
Rot. Bonds4

About N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 30886994) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID30886994
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC NameN-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCC2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)16-8-1-2-9-18(16)29-13-17(26-27-29)19(30)25-15-7-5-6-14(12-15)20(31)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11H2,(H,25,30)
InChIKeyPXOPCZFZWQUZNP-UHFFFAOYSA-N
XLogP3.77
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112824172
N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876313
N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547192
N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43072915
methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate
CID 112819534
3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 71942422
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886976
2-N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-2,5-dicarboxamide
CID 86864818
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876378
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788

Frequently Asked Questions

What is the IUPAC name of N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 30886994) is N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is PXOPCZFZWQUZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)16-8-1-2-9-18(16)29-13-17(26-27-29)19(30)25-15-7-5-6-14(12-15)20(31)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11H2,(H,25,30).
What are the key properties of N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 30886994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).