1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate

C17H20F6N2O4 — CID 24758463

IUPAC1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate
SMILESCC(C)COC(=O)NCC(C)OC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F6N2O4/c1-9(2)8-28-14(26)24-7-10(3)29-15(27)25-11-4-5-12(16(18,19)20)13(6-11)17(21,22)23/h4-6,9-10H,7-8H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWVYYYXWXXBTASQ-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.04
Rot. Bonds6

About 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate

1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate (PubChem CID 24758463) has the molecular formula C17H20F6N2O4 and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate
PubChem CID24758463
Molecular FormulaC17H20F6N2O4
Molecular Weight430.35 g/mol
Exact Mass430.13
IUPAC Name1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate
SMILESCC(C)COC(=O)NCC(C)OC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F6N2O4/c1-9(2)8-28-14(26)24-7-10(3)29-15(27)25-11-4-5-12(16(18,19)20)13(6-11)17(21,22)23/h4-6,9-10H,7-8H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyWVYYYXWXXBTASQ-UHFFFAOYSA-N
XLogP5.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate (CID 24758463) is 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate is CC(C)COC(=O)NCC(C)OC(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate?
The InChIKey is WVYYYXWXXBTASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N2O4/c1-9(2)8-28-14(26)24-7-10(3)29-15(27)25-11-4-5-12(16(18,19)20)13(6-11)17(21,22)23/h4-6,9-10H,7-8H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate?
1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate has a molecular weight of 430.35 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxycarbonylamino)propan-2-yl N-[3,4-bis(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 24758463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).