benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate

C29H29F3N2O3 — CID 67418765

IUPACbenzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H29F3N2O3/c1-2-34(25-15-9-14-24(20-25)29(30,31)32)26(35)28(23-12-7-4-8-13-23)16-18-33(19-17-28)27(36)37-21-22-10-5-3-6-11-22/h3-15,20H,2,16-19,21H2,1H3
InChIKeyHWSCNWYVZNSPJT-UHFFFAOYSA-N
MW510.56 g/mol
LogP6.43
Rot. Bonds6

About benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 67418765) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate
PubChem CID67418765
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Namebenzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H29F3N2O3/c1-2-34(25-15-9-14-24(20-25)29(30,31)32)26(35)28(23-12-7-4-8-13-23)16-18-33(19-17-28)27(36)37-21-22-10-5-3-6-11-22/h3-15,20H,2,16-19,21H2,1H3
InChIKeyHWSCNWYVZNSPJT-UHFFFAOYSA-N
XLogP6.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.43
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 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 2811286
N-[4-[3-[[1-[2-(2,3,5-trifluorophenyl)acetyl]piperidin-4-yl]oxymethyl]phenyl]phenyl]acetamide
CID 172438800
benzyl (2S,4R)-4-(3-fluoroanilino)-4-[(3-fluorophenyl)carbamoyl]-2-methylpiperidine-1-carboxylate
CID 135030545
[(S)-[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 9510699

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate (CID 67418765) is benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate is CCN(C(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is HWSCNWYVZNSPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-2-34(25-15-9-14-24(20-25)29(30,31)32)26(35)28(23-12-7-4-8-13-23)16-18-33(19-17-28)27(36)37-21-22-10-5-3-6-11-22/h3-15,20H,2,16-19,21H2,1H3.
What are the key properties of benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 510.56 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[ethyl-[3-(trifluoromethyl)phenyl]carbamoyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67418765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).