benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate

C19H15F6NO3 — CID 11589807

IUPACbenzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6NO3/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h2-9,11H,10H2,1H3,(H,26,28)/t11-/m0/s1
InChIKeyICVQXOOPOAIZIA-NSHDSACASA-N
MW419.32 g/mol
LogP5.22
Rot. Bonds5

About benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 11589807) has the molecular formula C19H15F6NO3 and a molecular weight of 419.32 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate
PubChem CID11589807
Molecular FormulaC19H15F6NO3
Molecular Weight419.32 g/mol
Exact Mass419.10
IUPAC Namebenzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6NO3/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h2-9,11H,10H2,1H3,(H,26,28)/t11-/m0/s1
InChIKeyICVQXOOPOAIZIA-NSHDSACASA-N
XLogP5.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate (CID 11589807) is benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is ICVQXOOPOAIZIA-NSHDSACASA-N. The full InChI is InChI=1S/C19H15F6NO3/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h2-9,11H,10H2,1H3,(H,26,28)/t11-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 419.32 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11589807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).