N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide

C22H25F3N6O2 — CID 137459446

IUPACN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(NC(=O)c3cn[nH]n3)c2)cc1C(F)(F)F
InChIInChI=1S/C22H25F3N6O2/c1-13(2)10-21(3,26)12-33-18-5-4-14(8-16(18)22(23,24)25)15-6-7-27-19(9-15)29-20(32)17-11-28-31-30-17/h4-9,11,13H,10,12,26H2,1-3H3,(H,27,29,32)(H,28,30,31)/t21-/m0/s1
InChIKeyLVKUAPOWCWJBKX-NRFANRHFSA-N
MW462.48 g/mol
LogP4.28
Rot. Bonds8

About N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide

N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide (PubChem CID 137459446) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide
PubChem CID137459446
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC NameN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(NC(=O)c3cn[nH]n3)c2)cc1C(F)(F)F
InChIInChI=1S/C22H25F3N6O2/c1-13(2)10-21(3,26)12-33-18-5-4-14(8-16(18)22(23,24)25)15-6-7-27-19(9-15)29-20(32)17-11-28-31-30-17/h4-9,11,13H,10,12,26H2,1-3H3,(H,27,29,32)(H,28,30,31)/t21-/m0/s1
InChIKeyLVKUAPOWCWJBKX-NRFANRHFSA-N
XLogP4.28
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
2-acetamido-N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 137459402
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
CID 137459458
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 118419714
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-methyl-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 118420194
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530
N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
CID 146260399
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325620

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide (CID 137459446) is N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(NC(=O)c3cn[nH]n3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide?
The InChIKey is LVKUAPOWCWJBKX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-13(2)10-21(3,26)12-33-18-5-4-14(8-16(18)22(23,24)25)15-6-7-27-19(9-15)29-20(32)17-11-28-31-30-17/h4-9,11,13H,10,12,26H2,1-3H3,(H,27,29,32)(H,28,30,31)/t21-/m0/s1.
What are the key properties of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide?
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 137459446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).