tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate

C27H31F5N2O4 — CID 126601652

IUPACtert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F5N2O4/c1-25(2,3)38-24(36)33-11-4-14-37-22-16-20(15-21(17-22)27(30,31)32)18-5-7-19(8-6-18)23(35)34-12-9-26(28,29)10-13-34/h5-8,15-17H,4,9-14H2,1-3H3,(H,33,36)
InChIKeyIXZWRLGZQCUEOB-UHFFFAOYSA-N
MW542.55 g/mol
LogP6.54
Rot. Bonds7

About tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate

tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate (PubChem CID 126601652) has the molecular formula C27H31F5N2O4 and a molecular weight of 542.55 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate
PubChem CID126601652
Molecular FormulaC27H31F5N2O4
Molecular Weight542.55 g/mol
Exact Mass542.22
IUPAC Nametert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F5N2O4/c1-25(2,3)38-24(36)33-11-4-14-37-22-16-20(15-21(17-22)27(30,31)32)18-5-7-19(8-6-18)23(35)34-12-9-26(28,29)10-13-34/h5-8,15-17H,4,9-14H2,1-3H3,(H,33,36)
InChIKeyIXZWRLGZQCUEOB-UHFFFAOYSA-N
XLogP6.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate
CID 140827211
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate
CID 163364010
2-[3,5-bis(trifluoromethyl)phenoxy]ethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]benzenesulfonate
CID 89150408
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 172647598
N-[2-(3-methoxyphenoxy)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46451115
tert-butyl N-[[1-[[5-[3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 140558276
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate (CID 126601652) is tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate?
The InChIKey is IXZWRLGZQCUEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N2O4/c1-25(2,3)38-24(36)33-11-4-14-37-22-16-20(15-21(17-22)27(30,31)32)18-5-7-19(8-6-18)23(35)34-12-9-26(28,29)10-13-34/h5-8,15-17H,4,9-14H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate?
tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate has a molecular weight of 542.55 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate is sourced from PubChem (CID 126601652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).