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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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).