N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide

C22H26F3N5O2 — CID 137352012

IUPACN-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide
SMILESCC(C)(C)CN(CCc1ccncc1)C(=O)N1C=C(c2ccc(OC(F)(F)F)cc2)NN1
InChIInChI=1S/C22H26F3N5O2/c1-21(2,3)15-29(13-10-16-8-11-26-12-9-16)20(31)30-14-19(27-28-30)17-4-6-18(7-5-17)32-22(23,24)25/h4-9,11-12,14,27-28H,10,13,15H2,1-3H3
InChIKeyXXZZAWXZSFJELE-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.31
Rot. Bonds6

About N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide

N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide (PubChem CID 137352012) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide
PubChem CID137352012
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC NameN-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide
SMILESCC(C)(C)CN(CCc1ccncc1)C(=O)N1C=C(c2ccc(OC(F)(F)F)cc2)NN1
InChIInChI=1S/C22H26F3N5O2/c1-21(2,3)15-29(13-10-16-8-11-26-12-9-16)20(31)30-14-19(27-28-30)17-4-6-18(7-5-17)32-22(23,24)25/h4-9,11-12,14,27-28H,10,13,15H2,1-3H3
InChIKeyXXZZAWXZSFJELE-UHFFFAOYSA-N
XLogP4.31
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane
CID 145323955
N-(2-methylpropyl)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide
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5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
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N-methyl-4-propan-2-yloxy-N-(2-pyridin-4-ylethyl)benzamide
CID 110762446
N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide
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dipropan-2-yl (2S)-2-hydroxy-3-[3-[4-(trifluoromethoxy)phenyl]propyl]butanedioate
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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide (CID 137352012) is N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide is CC(C)(C)CN(CCc1ccncc1)C(=O)N1C=C(c2ccc(OC(F)(F)F)cc2)NN1.
What is the InChIKey of N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide?
The InChIKey is XXZZAWXZSFJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-21(2,3)15-29(13-10-16-8-11-26-12-9-16)20(31)30-14-19(27-28-30)17-4-6-18(7-5-17)32-22(23,24)25/h4-9,11-12,14,27-28H,10,13,15H2,1-3H3.
What are the key properties of N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide?
N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-N-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-dihydrotriazole-3-carboxamide is sourced from PubChem (CID 137352012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).