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

C23H21ClF3N5O5 — CID 170425583

IUPAC(2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)N(C(=O)O)C1)c1cnc2cc(Cl)ccc2c1
InChIInChI=1S/C23H21ClF3N5O5/c24-14-2-1-11-5-13(9-28-17(11)8-14)19(33)29-15-3-4-18(32(10-15)22(34)35)21-31-30-20(36-21)12-6-16(7-12)37-23(25,26)27/h1-2,5,8-9,12,15-16,18H,3-4,6-7,10H2,(H,29,33)(H,34,35)/t12?,15-,16?,18+/m0/s1
InChIKeyXYXWRQUWLOGBQP-HWBDXVSISA-N
MW539.90 g/mol
LogP4.67
Rot. Bonds5

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

(2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 170425583) has the molecular formula C23H21ClF3N5O5 and a molecular weight of 539.90 g/mol. Its IUPAC name is (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid
PubChem CID170425583
Molecular FormulaC23H21ClF3N5O5
Molecular Weight539.90 g/mol
Exact Mass539.12
IUPAC Name(2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)N(C(=O)O)C1)c1cnc2cc(Cl)ccc2c1
InChIInChI=1S/C23H21ClF3N5O5/c24-14-2-1-11-5-13(9-28-17(11)8-14)19(33)29-15-3-4-18(32(10-15)22(34)35)21-31-30-20(36-21)12-6-16(7-12)37-23(25,26)27/h1-2,5,8-9,12,15-16,18H,3-4,6-7,10H2,(H,29,33)(H,34,35)/t12?,15-,16?,18+/m0/s1
InChIKeyXYXWRQUWLOGBQP-HWBDXVSISA-N
XLogP4.67
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.90
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid (CID 170425583) is (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid is O=C(N[C@H]1CC[C@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)N(C(=O)O)C1)c1cnc2cc(Cl)ccc2c1.
What is the InChIKey of (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is XYXWRQUWLOGBQP-HWBDXVSISA-N. The full InChI is InChI=1S/C23H21ClF3N5O5/c24-14-2-1-11-5-13(9-28-17(11)8-14)19(33)29-15-3-4-18(32(10-15)22(34)35)21-31-30-20(36-21)12-6-16(7-12)37-23(25,26)27/h1-2,5,8-9,12,15-16,18H,3-4,6-7,10H2,(H,29,33)(H,34,35)/t12?,15-,16?,18+/m0/s1.
What are the key properties of (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid?
(2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 539.90 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(7-chloroquinoline-3-carbonyl)amino]-2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170425583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).