benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate

C24H23F3N4O3S — CID 23600706

IUPACbenzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C24H23F3N4O3S/c25-24(26,27)20-29-30-21(35-20)28-19(32)15-23(18-9-5-2-6-10-18)11-13-31(14-12-23)22(33)34-16-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,28,30,32)
InChIKeyPFGDJZNTWFSULM-UHFFFAOYSA-N
MW504.53 g/mol
LogP5.26
Rot. Bonds6

About benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 23600706) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID23600706
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Namebenzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
SMILESO=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C24H23F3N4O3S/c25-24(26,27)20-29-30-21(35-20)28-19(32)15-23(18-9-5-2-6-10-18)11-13-31(14-12-23)22(33)34-16-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,28,30,32)
InChIKeyPFGDJZNTWFSULM-UHFFFAOYSA-N
XLogP5.26
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600701
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176
benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600702
benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 119005534
benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
CID 142821438
benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600714
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2175175
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-phenylsulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 542592

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate (CID 23600706) is benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate is O=C(CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is PFGDJZNTWFSULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c25-24(26,27)20-29-30-21(35-20)28-19(32)15-23(18-9-5-2-6-10-18)11-13-31(14-12-23)22(33)34-16-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,28,30,32).
What are the key properties of benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 504.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23600706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).