tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate

C29H35F6N3O3 — CID 11157573

IUPACtert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate
SMILESCc1ccccc1C1C(NC(=O)OC(C)(C)C)CCCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F6N3O3/c1-17-10-7-8-11-22(17)24-23(36-25(39)41-27(3,4)5)12-9-13-38(24)26(40)37(6)18(2)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h7-8,10-11,14-16,18,23-24H,9,12-13H2,1-6H3,(H,36,39)
InChIKeyUFWVPPJIOYJJEO-UHFFFAOYSA-N
MW587.61 g/mol
LogP7.88
Rot. Bonds4

About tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate

tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate (PubChem CID 11157573) has the molecular formula C29H35F6N3O3 and a molecular weight of 587.61 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate
PubChem CID11157573
Molecular FormulaC29H35F6N3O3
Molecular Weight587.61 g/mol
Exact Mass587.26
IUPAC Nametert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate
SMILESCc1ccccc1C1C(NC(=O)OC(C)(C)C)CCCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F6N3O3/c1-17-10-7-8-11-22(17)24-23(36-25(39)41-27(3,4)5)12-9-13-38(24)26(40)37(6)18(2)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h7-8,10-11,14-16,18,23-24H,9,12-13H2,1-6H3,(H,36,39)
InChIKeyUFWVPPJIOYJJEO-UHFFFAOYSA-N
XLogP7.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate (CID 11157573) is tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate is Cc1ccccc1C1C(NC(=O)OC(C)(C)C)CCCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate?
The InChIKey is UFWVPPJIOYJJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F6N3O3/c1-17-10-7-8-11-22(17)24-23(36-25(39)41-27(3,4)5)12-9-13-38(24)26(40)37(6)18(2)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h7-8,10-11,14-16,18,23-24H,9,12-13H2,1-6H3,(H,36,39).
What are the key properties of tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate has a molecular weight of 587.61 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 11157573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).