[1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate

C20H20ClF6N3O3 — CID 152596318

IUPAC[1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate
SMILESCc1nc(Cl)c(CCO)c(C(c2ccc(C(F)(F)F)cc2C(F)(F)F)C(C)(C)OC(N)=O)n1
InChIInChI=1S/C20H20ClF6N3O3/c1-9-29-15(12(6-7-31)16(21)30-9)14(18(2,3)33-17(28)32)11-5-4-10(19(22,23)24)8-13(11)20(25,26)27/h4-5,8,14,31H,6-7H2,1-3H3,(H2,28,32)
InChIKeyYWOAKPORZUPOFD-UHFFFAOYSA-N
MW499.84 g/mol
LogP5.02
Rot. Bonds6

About [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate

[1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate (PubChem CID 152596318) has the molecular formula C20H20ClF6N3O3 and a molecular weight of 499.84 g/mol. Its IUPAC name is [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate
PubChem CID152596318
Molecular FormulaC20H20ClF6N3O3
Molecular Weight499.84 g/mol
Exact Mass499.11
IUPAC Name[1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate
SMILESCc1nc(Cl)c(CCO)c(C(c2ccc(C(F)(F)F)cc2C(F)(F)F)C(C)(C)OC(N)=O)n1
InChIInChI=1S/C20H20ClF6N3O3/c1-9-29-15(12(6-7-31)16(21)30-9)14(18(2,3)33-17(28)32)11-5-4-10(19(22,23)24)8-13(11)20(25,26)27/h4-5,8,14,31H,6-7H2,1-3H3,(H2,28,32)
InChIKeyYWOAKPORZUPOFD-UHFFFAOYSA-N
XLogP5.02
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.84
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-[2,4-bis(trifluoromethyl)phenyl]propanamide
CID 170875789
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
(2R)-2-[2,5-bis(trifluoromethyl)phenyl]propanamide
CID 87488611
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
ethyl 4-chloro-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-3-carboxylate
CID 54209491
1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 20613821
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171210265
[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 90868666

Frequently Asked Questions

What is the IUPAC name of [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate (CID 152596318) is [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate is Cc1nc(Cl)c(CCO)c(C(c2ccc(C(F)(F)F)cc2C(F)(F)F)C(C)(C)OC(N)=O)n1.
What is the InChIKey of [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate?
The InChIKey is YWOAKPORZUPOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF6N3O3/c1-9-29-15(12(6-7-31)16(21)30-9)14(18(2,3)33-17(28)32)11-5-4-10(19(22,23)24)8-13(11)20(25,26)27/h4-5,8,14,31H,6-7H2,1-3H3,(H2,28,32).
What are the key properties of [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate?
[1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate has a molecular weight of 499.84 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 152596318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).