1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide

C20H19F2N5O2 — CID 73426214

IUPAC1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(C2CCNC2)cc1)c1cn(-c2ccc(OC(F)F)cc2)nn1
InChIInChI=1S/C20H19F2N5O2/c21-20(22)29-17-7-5-16(6-8-17)27-12-18(25-26-27)19(28)24-15-3-1-13(2-4-15)14-9-10-23-11-14/h1-8,12,14,20,23H,9-11H2,(H,24,28)
InChIKeyASSNHRVAIIIIMI-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.20
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide

1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide (PubChem CID 73426214) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide
PubChem CID73426214
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide
SMILESO=C(Nc1ccc(C2CCNC2)cc1)c1cn(-c2ccc(OC(F)F)cc2)nn1
InChIInChI=1S/C20H19F2N5O2/c21-20(22)29-17-7-5-16(6-8-17)27-12-18(25-26-27)19(28)24-15-3-1-13(2-4-15)14-9-10-23-11-14/h1-8,12,14,20,23H,9-11H2,(H,24,28)
InChIKeyASSNHRVAIIIIMI-UHFFFAOYSA-N
XLogP3.20
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622563
trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164612273
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164616492
N-[4-[(2S)-morpholin-2-yl]phenyl]-2-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 73386706
2-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73425885
1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426213
[1-(Cyclohexylmethyl)triazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 24818854
1-(4-methoxyphenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327058
1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 71086756
1-(4-methoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426115
1-(4-ethoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426116
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 73426212

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide (CID 73426214) is 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide is O=C(Nc1ccc(C2CCNC2)cc1)c1cn(-c2ccc(OC(F)F)cc2)nn1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide?
The InChIKey is ASSNHRVAIIIIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c21-20(22)29-17-7-5-16(6-8-17)27-12-18(25-26-27)19(28)24-15-3-1-13(2-4-15)14-9-10-23-11-14/h1-8,12,14,20,23H,9-11H2,(H,24,28).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide?
1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 73426214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).