N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide

C24H32F3N3O2 — CID 137350684

IUPACN-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cc(-c2ccc(OCC(C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C24H32F3N3O2/c1-15(2)10-22(31)30-21-12-18(8-9-29-21)17-6-7-20(19(11-17)24(25,26)27)32-14-23(5,28)13-16(3)4/h6-9,11-12,15-16H,10,13-14,28H2,1-5H3,(H,29,30,31)
InChIKeyKNKAABYFUJVMAY-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.89
Rot. Bonds9

About N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide

N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide (PubChem CID 137350684) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
PubChem CID137350684
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC NameN-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cc(-c2ccc(OCC(C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C24H32F3N3O2/c1-15(2)10-22(31)30-21-12-18(8-9-29-21)17-6-7-20(19(11-17)24(25,26)27)32-14-23(5,28)13-16(3)4/h6-9,11-12,15-16H,10,13-14,28H2,1-5H3,(H,29,30,31)
InChIKeyKNKAABYFUJVMAY-UHFFFAOYSA-N
XLogP5.89
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-2H-triazole-4-carboxamide
CID 137459446
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
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
[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
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
CID 118429774
(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459404
[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-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide (CID 137350684) is N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cc(-c2ccc(OCC(C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide?
The InChIKey is KNKAABYFUJVMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-15(2)10-22(31)30-21-12-18(8-9-29-21)17-6-7-20(19(11-17)24(25,26)27)32-14-23(5,28)13-16(3)4/h6-9,11-12,15-16H,10,13-14,28H2,1-5H3,(H,29,30,31).
What are the key properties of N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide?
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide has a molecular weight of 451.53 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 137350684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).