tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate

C28H31Cl2N3O3 — CID 175113304

IUPACtert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(Oc3cccc(-c4cc(Cl)cc(Cl)c4)c3)cn2)CC1
InChIInChI=1S/C28H31Cl2N3O3/c1-28(2,3)36-27(34)32(4)23-10-12-33(13-11-23)26-9-8-25(18-31-26)35-24-7-5-6-19(16-24)20-14-21(29)17-22(30)15-20/h5-9,14-18,23H,10-13H2,1-4H3
InChIKeyKJKJGNVZKKHZRV-UHFFFAOYSA-N
MW528.48 g/mol
LogP7.68
Rot. Bonds5

About tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 175113304) has the molecular formula C28H31Cl2N3O3 and a molecular weight of 528.48 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID175113304
Molecular FormulaC28H31Cl2N3O3
Molecular Weight528.48 g/mol
Exact Mass527.17
IUPAC Nametert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(Oc3cccc(-c4cc(Cl)cc(Cl)c4)c3)cn2)CC1
InChIInChI=1S/C28H31Cl2N3O3/c1-28(2,3)36-27(34)32(4)23-10-12-33(13-11-23)26-9-8-25(18-31-26)35-24-7-5-6-19(16-24)20-14-21(29)17-22(30)15-20/h5-9,14-18,23H,10-13H2,1-4H3
InChIKeyKJKJGNVZKKHZRV-UHFFFAOYSA-N
XLogP7.68
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 132508976
tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 59704510
tert-butyl N-[1-(6-chloro-2-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 175640149
tert-butyl N-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66569666
tert-butyl N-[(3S,4R)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl]carbamate
CID 146251896
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate
CID 166097309
tert-butyl N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 66798728
tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173074039
tert-butyl N-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)carbamate
CID 172826509
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58867696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate (CID 175113304) is tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(Oc3cccc(-c4cc(Cl)cc(Cl)c4)c3)cn2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is KJKJGNVZKKHZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c1-28(2,3)36-27(34)32(4)23-10-12-33(13-11-23)26-9-8-25(18-31-26)35-24-7-5-6-19(16-24)20-14-21(29)17-22(30)15-20/h5-9,14-18,23H,10-13H2,1-4H3.
What are the key properties of tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 528.48 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[3-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 175113304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).