benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C23H25ClF3NO4 — CID 155695159

IUPACbenzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(C(=O)OC(C)(C)C)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25ClF3NO4/c1-22(2,3)32-21(30)28(4)19(20(29)31-14-15-8-6-5-7-9-15)13-16-10-11-17(18(24)12-16)23(25,26)27/h5-12,19H,13-14H2,1-4H3
InChIKeyNONTXCNUAKRRGO-UHFFFAOYSA-N
MW471.90 g/mol
LogP5.88
Rot. Bonds6

About benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 155695159) has the molecular formula C23H25ClF3NO4 and a molecular weight of 471.90 g/mol. Its IUPAC name is benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID155695159
Molecular FormulaC23H25ClF3NO4
Molecular Weight471.90 g/mol
Exact Mass471.14
IUPAC Namebenzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(C(=O)OC(C)(C)C)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25ClF3NO4/c1-22(2,3)32-21(30)28(4)19(20(29)31-14-15-8-6-5-7-9-15)13-16-10-11-17(18(24)12-16)23(25,26)27/h5-12,19H,13-14H2,1-4H3
InChIKeyNONTXCNUAKRRGO-UHFFFAOYSA-N
XLogP5.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.90
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 155695159) is benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CN(C(=O)OC(C)(C)C)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is NONTXCNUAKRRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3NO4/c1-22(2,3)32-21(30)28(4)19(20(29)31-14-15-8-6-5-7-9-15)13-16-10-11-17(18(24)12-16)23(25,26)27/h5-12,19H,13-14H2,1-4H3.
What are the key properties of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 471.90 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 155695159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).