benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate

C26H31ClF2N2O4 — CID 154017618

IUPACbenzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(OC(F)(F)CCCC2CCN(C(=O)OCc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C26H31ClF2N2O4/c1-30(2)24(32)22-11-10-21(17-23(22)27)35-26(28,29)14-6-9-19-12-15-31(16-13-19)25(33)34-18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,19H,6,9,12-16,18H2,1-2H3
InChIKeyJAQZJEGUGVKJGR-UHFFFAOYSA-N
MW508.99 g/mol
LogP6.23
Rot. Bonds9

About benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate

benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate (PubChem CID 154017618) has the molecular formula C26H31ClF2N2O4 and a molecular weight of 508.99 g/mol. Its IUPAC name is benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
PubChem CID154017618
Molecular FormulaC26H31ClF2N2O4
Molecular Weight508.99 g/mol
Exact Mass508.19
IUPAC Namebenzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(OC(F)(F)CCCC2CCN(C(=O)OCc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C26H31ClF2N2O4/c1-30(2)24(32)22-11-10-21(17-23(22)27)35-26(28,29)14-6-9-19-12-15-31(16-13-19)25(33)34-18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,19H,6,9,12-16,18H2,1-2H3
InChIKeyJAQZJEGUGVKJGR-UHFFFAOYSA-N
XLogP6.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129188995
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
CID 152838496
2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide
CID 134434114
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
2-chloro-N,N-dimethyl-4-[[1-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclopropyl]methoxy]benzamide
CID 134427287
benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 158773739
2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
CID 134434085
2-chloro-4-[(2R)-2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040033

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate (CID 154017618) is benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate is CN(C)C(=O)c1ccc(OC(F)(F)CCCC2CCN(C(=O)OCc3ccccc3)CC2)cc1Cl.
What is the InChIKey of benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate?
The InChIKey is JAQZJEGUGVKJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N2O4/c1-30(2)24(32)22-11-10-21(17-23(22)27)35-26(28,29)14-6-9-19-12-15-31(16-13-19)25(33)34-18-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,19H,6,9,12-16,18H2,1-2H3.
What are the key properties of benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate?
benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate has a molecular weight of 508.99 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 154017618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).