tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate

C19H27F3N2O2 — CID 22729485

IUPACtert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C19H27F3N2O2/c1-19(2,3)26-18(25)23-7-4-8-24-9-5-13(6-10-24)14-11-15(20)17(22)16(21)12-14/h11-13H,4-10H2,1-3H3,(H,23,25)
InChIKeyKOYIKDHNZNAWPX-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate (PubChem CID 22729485) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate
PubChem CID22729485
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Nametert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C19H27F3N2O2/c1-19(2,3)26-18(25)23-7-4-8-24-9-5-13(6-10-24)14-11-15(20)17(22)16(21)12-14/h11-13H,4-10H2,1-3H3,(H,23,25)
InChIKeyKOYIKDHNZNAWPX-UHFFFAOYSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate
CID 124889856
tert-butyl N-[3-(4-methylazepan-1-yl)propyl]carbamate
CID 143014602
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidin-4-yl]oxyacetic acid
CID 138726762
tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride
CID 157151362
tert-butyl N-[3-[(2R)-2-[(2-methylpropan-2-yl)oxy]morpholin-4-yl]propyl]carbamate
CID 69195735
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
ethyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidin-4-yl]oxyacetate
CID 138693308
tert-butyl N-(2,3-difluoro-5-piperidin-4-ylphenyl)carbamate
CID 117116565
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081
tert-butyl N-[5-(3-carbamoylpyrrolidin-1-yl)pentyl]carbamate
CID 126820899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate (CID 22729485) is tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate?
The InChIKey is KOYIKDHNZNAWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-19(2,3)26-18(25)23-7-4-8-24-9-5-13(6-10-24)14-11-15(20)17(22)16(21)12-14/h11-13H,4-10H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate has a molecular weight of 372.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 22729485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).