tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate

C22H24Cl2F3N3O4 — CID 134813636

IUPACtert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2nccc(Oc3ccc(OC(F)(F)F)cc3Cl)c2Cl)C1
InChIInChI=1S/C22H24Cl2F3N3O4/c1-21(2,3)34-20(31)29-13-5-4-10-30(12-13)19-18(24)17(8-9-28-19)32-16-7-6-14(11-15(16)23)33-22(25,26)27/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,29,31)/t13-/m0/s1
InChIKeyJKJOJCDWSSOKTF-ZDUSSCGKSA-N
MW522.35 g/mol
LogP6.57
Rot. Bonds5

About tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 134813636) has the molecular formula C22H24Cl2F3N3O4 and a molecular weight of 522.35 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID134813636
Molecular FormulaC22H24Cl2F3N3O4
Molecular Weight522.35 g/mol
Exact Mass521.11
IUPAC Nametert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2nccc(Oc3ccc(OC(F)(F)F)cc3Cl)c2Cl)C1
InChIInChI=1S/C22H24Cl2F3N3O4/c1-21(2,3)34-20(31)29-13-5-4-10-30(12-13)19-18(24)17(8-9-28-19)32-16-7-6-14(11-15(16)23)33-22(25,26)27/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,29,31)/t13-/m0/s1
InChIKeyJKJOJCDWSSOKTF-ZDUSSCGKSA-N
XLogP6.57
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.35
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 134813658
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[(3R)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]carbamate
CID 99817733
tert-butyl N-[(3R)-1-(2-chloropyrido[3,2-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 131746892
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279
tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid
CID 142617960
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate (CID 134813636) is tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2nccc(Oc3ccc(OC(F)(F)F)cc3Cl)c2Cl)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is JKJOJCDWSSOKTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24Cl2F3N3O4/c1-21(2,3)34-20(31)29-13-5-4-10-30(12-13)19-18(24)17(8-9-28-19)32-16-7-6-14(11-15(16)23)33-22(25,26)27/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,29,31)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 522.35 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 134813636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).