[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

C23H28F2N2O3 — CID 118420236

IUPAC[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1)NC(=O)O
InChIInChI=1S/C23H28F2N2O3/c1-14(2)12-23(3,27-22(28)29)13-30-20-7-6-16(10-18(20)15-4-5-15)17-8-9-26-19(11-17)21(24)25/h6-11,14-15,21,27H,4-5,12-13H2,1-3H3,(H,28,29)
InChIKeyBAMMZMIVDOAIAE-UHFFFAOYSA-N
MW418.48 g/mol
LogP6.01
Rot. Bonds9

About [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 118420236) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID118420236
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Name[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1)NC(=O)O
InChIInChI=1S/C23H28F2N2O3/c1-14(2)12-23(3,27-22(28)29)13-30-20-7-6-16(10-18(20)15-4-5-15)17-8-9-26-19(11-17)21(24)25/h6-11,14-15,21,27H,4-5,12-13H2,1-3H3,(H,28,29)
InChIKeyBAMMZMIVDOAIAE-UHFFFAOYSA-N
XLogP6.01
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419779
[1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419890
[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459450
[2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284804
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325673
[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284692
[1-[[2-(fluoromethyl)-6-[2-(fluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282398
[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419749
[2,4-dimethyl-1-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284842
[5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419963
tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137472266
tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155

Frequently Asked Questions

What is the IUPAC name of [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 118420236) is [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(C)CC(C)(COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1)NC(=O)O.
What is the InChIKey of [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is BAMMZMIVDOAIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-14(2)12-23(3,27-22(28)29)13-30-20-7-6-16(10-18(20)15-4-5-15)17-8-9-26-19(11-17)21(24)25/h6-11,14-15,21,27H,4-5,12-13H2,1-3H3,(H,28,29).
What are the key properties of [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 418.48 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118420236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).