tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate

C22H32F3N5O2 — CID 166536888

IUPACtert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(CN2CCC(/N=C/c3cc(N)c(C(F)F)cc3N)CC2)C1
InChIInChI=1S/C22H32F3N5O2/c1-21(2,3)32-20(31)30-12-22(25,13-30)11-29-6-4-15(5-7-29)28-10-14-8-18(27)16(19(23)24)9-17(14)26/h8-10,15,19H,4-7,11-13,26-27H2,1-3H3/b28-10+
InChIKeyUTSRQYIMSTYBBZ-ORBVJSQLSA-N
MW455.53 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 166536888) has the molecular formula C22H32F3N5O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID166536888
Molecular FormulaC22H32F3N5O2
Molecular Weight455.53 g/mol
Exact Mass455.25
IUPAC Nametert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(CN2CCC(/N=C/c3cc(N)c(C(F)F)cc3N)CC2)C1
InChIInChI=1S/C22H32F3N5O2/c1-21(2,3)32-20(31)30-12-22(25,13-30)11-29-6-4-15(5-7-29)28-10-14-8-18(27)16(19(23)24)9-17(14)26/h8-10,15,19H,4-7,11-13,26-27H2,1-3H3/b28-10+
InChIKeyUTSRQYIMSTYBBZ-ORBVJSQLSA-N
XLogP3.63
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-(4-amino-2-fluorophenyl)piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591464
tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate
CID 174029330
tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 118903420
tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate
CID 166537231
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl N-[4-amino-3-[[4-(hydroxymethyl)cyclohexyl]iminomethyl]phenyl]carbamate
CID 164566949
tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156701343
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170078043
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate (CID 166536888) is tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(CN2CCC(/N=C/c3cc(N)c(C(F)F)cc3N)CC2)C1.
What is the InChIKey of tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is UTSRQYIMSTYBBZ-ORBVJSQLSA-N. The full InChI is InChI=1S/C22H32F3N5O2/c1-21(2,3)32-20(31)30-12-22(25,13-30)11-29-6-4-15(5-7-29)28-10-14-8-18(27)16(19(23)24)9-17(14)26/h8-10,15,19H,4-7,11-13,26-27H2,1-3H3/b28-10+.
What are the key properties of tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[2,5-diamino-4-(difluoromethyl)phenyl]methylideneamino]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 166536888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).