benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

C30H31F3N2O3 — CID 67421781

IUPACbenzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O3/c1-2-35(26-15-9-14-25(20-26)30(31,32)33)27(36)21-29(24-12-7-4-8-13-24)16-18-34(19-17-29)28(37)38-22-23-10-5-3-6-11-23/h3-15,20H,2,16-19,21-22H2,1H3
InChIKeyMTNYGNODZXMVGR-UHFFFAOYSA-N
MW524.58 g/mol
LogP6.82
Rot. Bonds7

About benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 67421781) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID67421781
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC Namebenzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O3/c1-2-35(26-15-9-14-25(20-26)30(31,32)33)27(36)21-29(24-12-7-4-8-13-24)16-18-34(19-17-29)28(37)38-22-23-10-5-3-6-11-23/h3-15,20H,2,16-19,21-22H2,1H3
InChIKeyMTNYGNODZXMVGR-UHFFFAOYSA-N
XLogP6.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2-Fluorophenyl)phenyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25181744
6-Allyl-3-(2',4'-difluorobiphenyl-3-yl)-6-phenyl-1,3-oxazinan-2-one
CID 25182139
3-(Biphenyl-3-yl)-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25183175
3-[3-(4-Fluorophenyl)phenyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25183604
3-[3-(2,4-Difluorophenyl)phenyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25183753
3-[3-(3-Fluorophenyl)phenyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 53474286
Benzyl 4-[4-(3-cyanophenyl)phenyl]-4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-1-carboxylate
CID 44412624
Benzyl 4-[3-(4-benzyl-1-piperidyl)propyl-phenyl-carbamoyl]piperidine-1-carboxylate
CID 3013671
Benzyl 3-[3-(4-benzyl-1-piperidyl)propyl-phenyl-carbamoyl]piperidine-1-carboxylate
CID 3013677
benzyl N-[3-(4-benzyl-1-piperidyl)propyl]-N-phenyl-carbamate
CID 3008328
benzyl N-[(1S)-3-[3-(aminomethyl)anilino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 177664149
benzyl N-[(1S)-2-[3-(aminomethyl)anilino]-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 177665583

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (CID 67421781) is benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is CCN(C(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is MTNYGNODZXMVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c1-2-35(26-15-9-14-25(20-26)30(31,32)33)27(36)21-29(24-12-7-4-8-13-24)16-18-34(19-17-29)28(37)38-22-23-10-5-3-6-11-23/h3-15,20H,2,16-19,21-22H2,1H3.
What are the key properties of benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[N-ethyl-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67421781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).