tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate

C26H26ClF4N5O3S — CID 15948976

IUPACtert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C26H26ClF4N5O3S/c1-25(2,3)39-24(38)33-15-7-9-36(10-8-15)21-18(27)11-14(12-32-21)22(37)35-23-34-19(13-40-23)16-5-4-6-17(20(16)28)26(29,30)31/h4-6,11-13,15H,7-10H2,1-3H3,(H,33,38)(H,34,35,37)
InChIKeyFAZWNAOCSHCKPK-UHFFFAOYSA-N
MW600.04 g/mol
LogP6.76
Rot. Bonds5

About tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 15948976) has the molecular formula C26H26ClF4N5O3S and a molecular weight of 600.04 g/mol. Its IUPAC name is tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID15948976
Molecular FormulaC26H26ClF4N5O3S
Molecular Weight600.04 g/mol
Exact Mass599.14
IUPAC Nametert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C26H26ClF4N5O3S/c1-25(2,3)39-24(38)33-15-7-9-36(10-8-15)21-18(27)11-14(12-32-21)22(37)35-23-34-19(13-40-23)16-5-4-6-17(20(16)28)26(29,30)31/h4-6,11-13,15H,7-10H2,1-3H3,(H,33,38)(H,34,35,37)
InChIKeyFAZWNAOCSHCKPK-UHFFFAOYSA-N
XLogP6.76
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.04
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate (CID 15948976) is tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1.
What is the InChIKey of tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is FAZWNAOCSHCKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF4N5O3S/c1-25(2,3)39-24(38)33-15-7-9-36(10-8-15)21-18(27)11-14(12-32-21)22(37)35-23-34-19(13-40-23)16-5-4-6-17(20(16)28)26(29,30)31/h4-6,11-13,15H,7-10H2,1-3H3,(H,33,38)(H,34,35,37).
What are the key properties of tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 600.04 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 15948976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).