3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate

C23H22F3NO2 — CID 15949807

IUPAC3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@@H](NC(=O)OCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyCWUNPFVHATZKFE-MRXNPFEDSA-N
MW401.43 g/mol
LogP6.28
Rot. Bonds6

About 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate

3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 15949807) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID15949807
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@@H](NC(=O)OCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyCWUNPFVHATZKFE-MRXNPFEDSA-N
XLogP6.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 15949807) is 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@@H](NC(=O)OCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is CWUNPFVHATZKFE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 401.43 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 15949807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).