[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid

C25H33F3N4O4 — CID 137350682

IUPAC[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1cc(-c2ccc(OCC(C)(CC(C)C)N(C(=O)O)C(C)(C)C)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C25H33F3N4O4/c1-15(2)12-24(7,32(22(34)35)23(4,5)6)13-36-20-9-8-17(10-18(20)25(26,27)28)19-11-21(30-14-29-19)31-16(3)33/h8-11,14-15H,12-13H2,1-7H3,(H,34,35)(H,29,30,31,33)
InChIKeyCXRIBKNVOKTKJQ-UHFFFAOYSA-N
MW510.56 g/mol
LogP6.08
Rot. Bonds8

About [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid

[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid (PubChem CID 137350682) has the molecular formula C25H33F3N4O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
PubChem CID137350682
Molecular FormulaC25H33F3N4O4
Molecular Weight510.56 g/mol
Exact Mass510.25
IUPAC Name[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1cc(-c2ccc(OCC(C)(CC(C)C)N(C(=O)O)C(C)(C)C)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C25H33F3N4O4/c1-15(2)12-24(7,32(22(34)35)23(4,5)6)13-36-20-9-8-17(10-18(20)25(26,27)28)19-11-21(30-14-29-19)31-16(3)33/h8-11,14-15H,12-13H2,1-7H3,(H,34,35)(H,29,30,31,33)
InChIKeyCXRIBKNVOKTKJQ-UHFFFAOYSA-N
XLogP6.08
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459529
tert-butyl N-[1-[4-(6-acetamidopyrimidin-4-yl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135390663
[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 146190517
tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282851
2-acetamido-N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 137459402
tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284395
[(2S)-1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 138617301
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide
CID 139557289
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
6-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 135284629
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
CID 137459458

Frequently Asked Questions

What is the IUPAC name of [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid (CID 137350682) is [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid is CC(=O)Nc1cc(-c2ccc(OCC(C)(CC(C)C)N(C(=O)O)C(C)(C)C)c(C(F)(F)F)c2)ncn1.
What is the InChIKey of [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The InChIKey is CXRIBKNVOKTKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O4/c1-15(2)12-24(7,32(22(34)35)23(4,5)6)13-36-20-9-8-17(10-18(20)25(26,27)28)19-11-21(30-14-29-19)31-16(3)33/h8-11,14-15H,12-13H2,1-7H3,(H,34,35)(H,29,30,31,33).
What are the key properties of [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 510.56 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 137350682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).