2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate

C17H19F5N2O4 — CID 46532378

IUPAC2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(NCc1ccc(OC(F)F)cc1)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C17H19F5N2O4/c18-15(19)28-13-3-1-11(2-4-13)9-23-14(25)12-5-7-24(8-6-12)16(26)27-10-17(20,21)22/h1-4,12,15H,5-10H2,(H,23,25)
InChIKeyGROUQQJIYQIECR-UHFFFAOYSA-N
MW410.34 g/mol
LogP3.32
Rot. Bonds6

About 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 46532378) has the molecular formula C17H19F5N2O4 and a molecular weight of 410.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID46532378
Molecular FormulaC17H19F5N2O4
Molecular Weight410.34 g/mol
Exact Mass410.13
IUPAC Name2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(NCc1ccc(OC(F)F)cc1)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C17H19F5N2O4/c18-15(19)28-13-3-1-11(2-4-13)9-23-14(25)12-5-7-24(8-6-12)16(26)27-10-17(20,21)22/h1-4,12,15H,5-10H2,(H,23,25)
InChIKeyGROUQQJIYQIECR-UHFFFAOYSA-N
XLogP3.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 17469999
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 25482613
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
2,2,2-trifluoroethyl 4-(3,3-diphenylpropylcarbamoyl)piperidine-1-carboxylate
CID 46680385
3-amino-N-[[4-(difluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119689646
1-(4-chlorobenzoyl)-N-[[4-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 46684487
tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 46532323
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 64822466
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
1-[(2S)-2-aminopropanoyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 119309414
N-[(4-fluorophenyl)methyl]-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxamide
CID 47070110

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate (CID 46532378) is 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate is O=C(NCc1ccc(OC(F)F)cc1)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is GROUQQJIYQIECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N2O4/c18-15(19)28-13-3-1-11(2-4-13)9-23-14(25)12-5-7-24(8-6-12)16(26)27-10-17(20,21)22/h1-4,12,15H,5-10H2,(H,23,25).
What are the key properties of 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 410.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46532378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).