tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate

C26H41F2N3O4S — CID 58878645

IUPACtert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C26H41F2N3O4S/c1-26(2,3)35-25(32)29-18-19-5-10-30(11-6-19)12-9-24(21-15-22(27)17-23(28)16-21)20-7-13-31(14-8-20)36(4,33)34/h15-17,19-20,24H,5-14,18H2,1-4H3,(H,29,32)/t24-/m1/s1
InChIKeyFZSLIKWSNHYEBE-XMMPIXPASA-N
MW529.69 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate (PubChem CID 58878645) has the molecular formula C26H41F2N3O4S and a molecular weight of 529.69 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate
PubChem CID58878645
Molecular FormulaC26H41F2N3O4S
Molecular Weight529.69 g/mol
Exact Mass529.28
IUPAC Nametert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C26H41F2N3O4S/c1-26(2,3)35-25(32)29-18-19-5-10-30(11-6-19)12-9-24(21-15-22(27)17-23(28)16-21)20-7-13-31(14-8-20)36(4,33)34/h15-17,19-20,24H,5-14,18H2,1-4H3,(H,29,32)/t24-/m1/s1
InChIKeyFZSLIKWSNHYEBE-XMMPIXPASA-N
XLogP4.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate (CID 58878645) is tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is FZSLIKWSNHYEBE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H41F2N3O4S/c1-26(2,3)35-25(32)29-18-19-5-10-30(11-6-19)12-9-24(21-15-22(27)17-23(28)16-21)20-7-13-31(14-8-20)36(4,33)34/h15-17,19-20,24H,5-14,18H2,1-4H3,(H,29,32)/t24-/m1/s1.
What are the key properties of tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 529.69 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 58878645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).