benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate

C26H25F3N6O3 — CID 129251178

IUPACbenzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
SMILESC[C@@H]1CNC[C@](NC(=O)C(NC(=O)OCc2ccccc2)C(F)(F)F)(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C26H25F3N6O3/c1-16-11-25(15-31-13-16,19-8-7-18(12-30)20-21(19)33-10-9-32-20)35-23(36)22(26(27,28)29)34-24(37)38-14-17-5-3-2-4-6-17/h2-10,16,22,31H,11,13-15H2,1H3,(H,34,37)(H,35,36)/t16-,22?,25-/m0/s1
InChIKeyQATRYMCOVHWRHI-DFALHLEKSA-N
MW526.52 g/mol
LogP3.30
Rot. Bonds6

About benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate

benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate (PubChem CID 129251178) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
PubChem CID129251178
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Namebenzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
SMILESC[C@@H]1CNC[C@](NC(=O)C(NC(=O)OCc2ccccc2)C(F)(F)F)(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C26H25F3N6O3/c1-16-11-25(15-31-13-16,19-8-7-18(12-30)20-21(19)33-10-9-32-20)35-23(36)22(26(27,28)29)34-24(37)38-14-17-5-3-2-4-6-17/h2-10,16,22,31H,11,13-15H2,1H3,(H,34,37)(H,35,36)/t16-,22?,25-/m0/s1
InChIKeyQATRYMCOVHWRHI-DFALHLEKSA-N
XLogP3.30
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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CID 98010092
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
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benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate
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3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309245
benzyl N-[(3R)-5,5-difluoropiperidin-3-yl]carbamate
CID 124556141
(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309246
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
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benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate (CID 129251178) is benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate is C[C@@H]1CNC[C@](NC(=O)C(NC(=O)OCc2ccccc2)C(F)(F)F)(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
The InChIKey is QATRYMCOVHWRHI-DFALHLEKSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c1-16-11-25(15-31-13-16,19-8-7-18(12-30)20-21(19)33-10-9-32-20)35-23(36)22(26(27,28)29)34-24(37)38-14-17-5-3-2-4-6-17/h2-10,16,22,31H,11,13-15H2,1H3,(H,34,37)(H,35,36)/t16-,22?,25-/m0/s1.
What are the key properties of benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate?
benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate has a molecular weight of 526.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 129251178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).