tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate

C27H32F4N6O3 — CID 150711045

IUPACtert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CC(=O)N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C#N)c4nccnc34)C2)CC1
InChIInChI=1S/C27H32F4N6O3/c1-25(2,3)40-24(39)36-10-6-26(28,7-11-36)13-21(38)35-19-12-18(27(29,30)31)15-37(16-19)20-5-4-17(14-32)22-23(20)34-9-8-33-22/h4-5,8-9,18-19H,6-7,10-13,15-16H2,1-3H3,(H,35,38)/t18-,19+/m0/s1
InChIKeyJNWSZNHSQWINNP-RBUKOAKNSA-N
MW564.58 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 150711045) has the molecular formula C27H32F4N6O3 and a molecular weight of 564.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate
PubChem CID150711045
Molecular FormulaC27H32F4N6O3
Molecular Weight564.58 g/mol
Exact Mass564.25
IUPAC Nametert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CC(=O)N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C#N)c4nccnc34)C2)CC1
InChIInChI=1S/C27H32F4N6O3/c1-25(2,3)40-24(39)36-10-6-26(28,7-11-36)13-21(38)35-19-12-18(27(29,30)31)15-37(16-19)20-5-4-17(14-32)22-23(20)34-9-8-33-22/h4-5,8-9,18-19H,6-7,10-13,15-16H2,1-3H3,(H,35,38)/t18-,19+/m0/s1
InChIKeyJNWSZNHSQWINNP-RBUKOAKNSA-N
XLogP4.50
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate (CID 150711045) is tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CC(=O)N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C#N)c4nccnc34)C2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is JNWSZNHSQWINNP-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H32F4N6O3/c1-25(2,3)40-24(39)36-10-6-26(28,7-11-36)13-21(38)35-19-12-18(27(29,30)31)15-37(16-19)20-5-4-17(14-32)22-23(20)34-9-8-33-22/h4-5,8-9,18-19H,6-7,10-13,15-16H2,1-3H3,(H,35,38)/t18-,19+/m0/s1.
What are the key properties of tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 564.58 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 150711045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).