tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate

C22H30F3N3O4 — CID 172591166

IUPACtert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCNC(=O)CCC(C=O)Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c(F)c1
InChIInChI=1S/C22H30F3N3O4/c1-21(2,3)32-20(31)28-10-9-17(22(24,25)13-28)16-7-5-14(11-18(16)23)27-15(12-29)6-8-19(30)26-4/h5,7,11-12,15,17,27H,6,8-10,13H2,1-4H3,(H,26,30)
InChIKeyBTXSAJBZACNGTA-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.69
Rot. Bonds7

About tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 172591166) has the molecular formula C22H30F3N3O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID172591166
Molecular FormulaC22H30F3N3O4
Molecular Weight457.49 g/mol
Exact Mass457.22
IUPAC Nametert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCNC(=O)CCC(C=O)Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c(F)c1
InChIInChI=1S/C22H30F3N3O4/c1-21(2,3)32-20(31)28-10-9-17(22(24,25)13-28)16-7-5-14(11-18(16)23)27-15(12-29)6-8-19(30)26-4/h5,7,11-12,15,17,27H,6,8-10,13H2,1-4H3,(H,26,30)
InChIKeyBTXSAJBZACNGTA-UHFFFAOYSA-N
XLogP3.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid
CID 166168444
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl 2-(3,4-difluoroanilino)propanoate
CID 64686526
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate
CID 170073420
ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide
CID 167510609
tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
CID 166078048
tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 145134217
tert-butyl (4R)-3,3-difluoro-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 122445238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 172591166) is tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate is CNC(=O)CCC(C=O)Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c(F)c1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is BTXSAJBZACNGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O4/c1-21(2,3)32-20(31)28-10-9-17(22(24,25)13-28)16-7-5-14(11-18(16)23)27-15(12-29)6-8-19(30)26-4/h5,7,11-12,15,17,27H,6,8-10,13H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 172591166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).