N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide

C22H21ClF3N5O3 — CID 163263659

IUPACN-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)N(Cl)C1)c1cnc2ccccc2c1
InChIInChI=1S/C22H21ClF3N5O3/c23-31-11-15(28-19(32)14-7-12-3-1-2-4-17(12)27-10-14)5-6-18(31)21-30-29-20(33-21)13-8-16(9-13)34-22(24,25)26/h1-4,7,10,13,15-16,18H,5-6,8-9,11H2,(H,28,32)/t13?,15-,16?,18+/m1/s1
InChIKeyBPJKXPXTUZNRGA-CWAZZTDXSA-N
MW495.89 g/mol
LogP4.49
Rot. Bonds5

About N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide

N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (PubChem CID 163263659) has the molecular formula C22H21ClF3N5O3 and a molecular weight of 495.89 g/mol. Its IUPAC name is N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
PubChem CID163263659
Molecular FormulaC22H21ClF3N5O3
Molecular Weight495.89 g/mol
Exact Mass495.13
IUPAC NameN-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)N(Cl)C1)c1cnc2ccccc2c1
InChIInChI=1S/C22H21ClF3N5O3/c23-31-11-15(28-19(32)14-7-12-3-1-2-4-17(12)27-10-14)5-6-18(31)21-30-29-20(33-21)13-8-16(9-13)34-22(24,25)26/h1-4,7,10,13,15-16,18H,5-6,8-9,11H2,(H,28,32)/t13?,15-,16?,18+/m1/s1
InChIKeyBPJKXPXTUZNRGA-CWAZZTDXSA-N
XLogP4.49
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (CID 163263659) is N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is O=C(N[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)N(Cl)C1)c1cnc2ccccc2c1.
What is the InChIKey of N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
The InChIKey is BPJKXPXTUZNRGA-CWAZZTDXSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3/c23-31-11-15(28-19(32)14-7-12-3-1-2-4-17(12)27-10-14)5-6-18(31)21-30-29-20(33-21)13-8-16(9-13)34-22(24,25)26/h1-4,7,10,13,15-16,18H,5-6,8-9,11H2,(H,28,32)/t13?,15-,16?,18+/m1/s1.
What are the key properties of N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?
N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide has a molecular weight of 495.89 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-chloro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is sourced from PubChem (CID 163263659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).