benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate

C21H21F3N2O3 — CID 108563054

IUPACbenzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)17-8-6-16(7-9-17)19(27)25-18-10-12-26(13-11-18)20(28)29-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,25,27)
InChIKeyIVSHOTVBFHJZIC-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.24
Rot. Bonds4

About benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate

benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 108563054) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID108563054
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Namebenzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)17-8-6-16(7-9-17)19(27)25-18-10-12-26(13-11-18)20(28)29-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,25,27)
InChIKeyIVSHOTVBFHJZIC-UHFFFAOYSA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride
CID 165436550
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
benzyl 4-(furan-2-carbonylamino)piperidine-1-carboxylate
CID 110821844
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
benzyl 4-[[2-(2-methoxyethoxy)acetyl]amino]piperidine-1-carboxylate
CID 108562757
N-[1-(3-phenoxypropanoyl)piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 108558573
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid
CID 87578058
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate (CID 108563054) is benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate is O=C(NC1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is IVSHOTVBFHJZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)17-8-6-16(7-9-17)19(27)25-18-10-12-26(13-11-18)20(28)29-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,25,27).
What are the key properties of benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate?
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108563054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).