tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate

C30H36F4N4O6 — CID 59778463

IUPACtert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1c(F)cccc1CNC(=O)C1(COC(=O)Nc2ccc(C(F)(F)F)cc2)CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H36F4N4O6/c1-19-20(6-5-7-23(19)31)16-35-25(40)29(18-43-27(42)37-22-10-8-21(9-11-22)30(32,33)34)12-14-38(15-13-29)24(39)17-36-26(41)44-28(2,3)4/h5-11H,12-18H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)
InChIKeyXKALMWVBFUJQPB-UHFFFAOYSA-N
MW624.63 g/mol
LogP5.15
Rot. Bonds8

About tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 59778463) has the molecular formula C30H36F4N4O6 and a molecular weight of 624.63 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID59778463
Molecular FormulaC30H36F4N4O6
Molecular Weight624.63 g/mol
Exact Mass624.26
IUPAC Nametert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1c(F)cccc1CNC(=O)C1(COC(=O)Nc2ccc(C(F)(F)F)cc2)CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H36F4N4O6/c1-19-20(6-5-7-23(19)31)16-35-25(40)29(18-43-27(42)37-22-10-8-21(9-11-22)30(32,33)34)12-14-38(15-13-29)24(39)17-36-26(41)44-28(2,3)4/h5-11H,12-18H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)
InChIKeyXKALMWVBFUJQPB-UHFFFAOYSA-N
XLogP5.15
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 59778463) is tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate is Cc1c(F)cccc1CNC(=O)C1(COC(=O)Nc2ccc(C(F)(F)F)cc2)CCN(C(=O)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is XKALMWVBFUJQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N4O6/c1-19-20(6-5-7-23(19)31)16-35-25(40)29(18-43-27(42)37-22-10-8-21(9-11-22)30(32,33)34)12-14-38(15-13-29)24(39)17-36-26(41)44-28(2,3)4/h5-11H,12-18H2,1-4H3,(H,35,40)(H,36,41)(H,37,42).
What are the key properties of tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 624.63 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59778463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).