tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

C27H29ClF3N5O5 — CID 163263632

IUPACtert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cnc3cc(Cl)ccc3c2)CC[C@@H]1c1nnc(C2CC(OC(F)(F)F)C2)o1
InChIInChI=1S/C27H29ClF3N5O5/c1-26(2,3)41-25(38)36-13-18(33-22(37)16-8-14-4-5-17(28)11-20(14)32-12-16)6-7-21(36)24-35-34-23(39-24)15-9-19(10-15)40-27(29,30)31/h4-5,8,11-12,15,18-19,21H,6-7,9-10,13H2,1-3H3,(H,33,37)/t15?,18-,19?,21+/m0/s1
InChIKeySGSOUHBWFOVZOK-XXBGZPROSA-N
MW596.01 g/mol
LogP5.92
Rot. Bonds5

About tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate

tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 163263632) has the molecular formula C27H29ClF3N5O5 and a molecular weight of 596.01 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
PubChem CID163263632
Molecular FormulaC27H29ClF3N5O5
Molecular Weight596.01 g/mol
Exact Mass595.18
IUPAC Nametert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cnc3cc(Cl)ccc3c2)CC[C@@H]1c1nnc(C2CC(OC(F)(F)F)C2)o1
InChIInChI=1S/C27H29ClF3N5O5/c1-26(2,3)41-25(38)36-13-18(33-22(37)16-8-14-4-5-17(28)11-20(14)32-12-16)6-7-21(36)24-35-34-23(39-24)15-9-19(10-15)40-27(29,30)31/h4-5,8,11-12,15,18-19,21H,6-7,9-10,13H2,1-3H3,(H,33,37)/t15?,18-,19?,21+/m0/s1
InChIKeySGSOUHBWFOVZOK-XXBGZPROSA-N
XLogP5.92
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.01
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-chloro-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-3-carboxamide
CID 137491675
7-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]isoquinoline-3-carboxamide
CID 137525229
7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]isoquinoline-3-carboxamide
CID 137549157
6-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]quinoline-2-carboxamide
CID 137549232
6-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]quinoline-2-carboxamide
CID 137549409
7-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]quinoline-3-carboxamide
CID 142528023
N-[(3R,6S)-1-chloro-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
CID 163263603
7-chloro-N-[2-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]-1,3-dioxan-5-yl]quinoline-3-carboxamide
CID 163263616
4-chloro-N-[(3R,6S)-6-[5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
CID 163263623
N-[(3S,6R)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
CID 163263629
7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
CID 163263630
4-chloro-N-[(3S,6R)-6-[5-[(E)-4,4,4-trifluorobut-2-enoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
CID 163263641

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate (CID 163263632) is tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cnc3cc(Cl)ccc3c2)CC[C@@H]1c1nnc(C2CC(OC(F)(F)F)C2)o1.
What is the InChIKey of tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is SGSOUHBWFOVZOK-XXBGZPROSA-N. The full InChI is InChI=1S/C27H29ClF3N5O5/c1-26(2,3)41-25(38)36-13-18(33-22(37)16-8-14-4-5-17(28)11-20(14)32-12-16)6-7-21(36)24-35-34-23(39-24)15-9-19(10-15)40-27(29,30)31/h4-5,8,11-12,15,18-19,21H,6-7,9-10,13H2,1-3H3,(H,33,37)/t15?,18-,19?,21+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate?
tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 596.01 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163263632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).