tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate

C35H42ClF5N4O5 — CID 155068384

IUPACtert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)C(O)(c5ccccc5)C(F)(F)C(F)(F)F)CC4)CC3)cc2Cl)C1
InChIInChI=1S/C35H42ClF5N4O5/c1-32(2,3)50-31(48)42-25-20-45(21-25)29(46)27-10-9-26(19-28(27)36)43-15-11-22(12-16-43)23-13-17-44(18-14-23)30(47)33(49,24-7-5-4-6-8-24)34(37,38)35(39,40)41/h4-10,19,22-23,25,49H,11-18,20-21H2,1-3H3,(H,42,48)
InChIKeyIOPKVKRGXXFVLS-UHFFFAOYSA-N
MW729.19 g/mol
LogP6.23
Rot. Bonds7

About tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate (PubChem CID 155068384) has the molecular formula C35H42ClF5N4O5 and a molecular weight of 729.19 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate
PubChem CID155068384
Molecular FormulaC35H42ClF5N4O5
Molecular Weight729.19 g/mol
Exact Mass728.28
IUPAC Nametert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)C(O)(c5ccccc5)C(F)(F)C(F)(F)F)CC4)CC3)cc2Cl)C1
InChIInChI=1S/C35H42ClF5N4O5/c1-32(2,3)50-31(48)42-25-20-45(21-25)29(46)27-10-9-26(19-28(27)36)43-15-11-22(12-16-43)23-13-17-44(18-14-23)30(47)33(49,24-7-5-4-6-8-24)34(37,38)35(39,40)41/h4-10,19,22-23,25,49H,11-18,20-21H2,1-3H3,(H,42,48)
InChIKeyIOPKVKRGXXFVLS-UHFFFAOYSA-N
XLogP6.23
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.19
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate
CID 155072670
1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 135360514
tert-butyl N-[1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzoyl]azetidin-3-yl]carbamate
CID 154612908
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
(2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 159544854
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676
tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 158123645
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 166030921
2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 129145979
2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355545
2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135361022
(2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one
CID 145323064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate (CID 155068384) is tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)C(O)(c5ccccc5)C(F)(F)C(F)(F)F)CC4)CC3)cc2Cl)C1.
What is the InChIKey of tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate?
The InChIKey is IOPKVKRGXXFVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClF5N4O5/c1-32(2,3)50-31(48)42-25-20-45(21-25)29(46)27-10-9-26(19-28(27)36)43-15-11-22(12-16-43)23-13-17-44(18-14-23)30(47)33(49,24-7-5-4-6-8-24)34(37,38)35(39,40)41/h4-10,19,22-23,25,49H,11-18,20-21H2,1-3H3,(H,42,48).
What are the key properties of tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate has a molecular weight of 729.19 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 155068384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).