tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate

C30H34ClF4N3O5 — CID 21027674

IUPACtert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate
SMILESCOc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c2=O)c1Cl
InChIInChI=1S/C30H34ClF4N3O5/c1-17(2)13-18(36-27(40)43-29(3,4)5)14-38-26(39)20(19-9-7-12-24(42-6)25(19)31)15-37(28(38)41)16-21-22(30(33,34)35)10-8-11-23(21)32/h7-12,15,17-18H,13-14,16H2,1-6H3,(H,36,40)/t18-/m1/s1
InChIKeyRMYUQLHFGARIMW-GOSISDBHSA-N
MW628.06 g/mol
LogP6.48
Rot. Bonds9

About tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate (PubChem CID 21027674) has the molecular formula C30H34ClF4N3O5 and a molecular weight of 628.06 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate
PubChem CID21027674
Molecular FormulaC30H34ClF4N3O5
Molecular Weight628.06 g/mol
Exact Mass627.21
IUPAC Nametert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate
SMILESCOc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c2=O)c1Cl
InChIInChI=1S/C30H34ClF4N3O5/c1-17(2)13-18(36-27(40)43-29(3,4)5)14-38-26(39)20(19-9-7-12-24(42-6)25(19)31)15-37(28(38)41)16-21-22(30(33,34)35)10-8-11-23(21)32/h7-12,15,17-18H,13-14,16H2,1-6H3,(H,36,40)/t18-/m1/s1
InChIKeyRMYUQLHFGARIMW-GOSISDBHSA-N
XLogP6.48
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.06
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate (CID 21027674) is tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate is COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c2=O)c1Cl.
What is the InChIKey of tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate?
The InChIKey is RMYUQLHFGARIMW-GOSISDBHSA-N. The full InChI is InChI=1S/C30H34ClF4N3O5/c1-17(2)13-18(36-27(40)43-29(3,4)5)14-38-26(39)20(19-9-7-12-24(42-6)25(19)31)15-37(28(38)41)16-21-22(30(33,34)35)10-8-11-23(21)32/h7-12,15,17-18H,13-14,16H2,1-6H3,(H,36,40)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate has a molecular weight of 628.06 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 21027674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).