tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate

C42H43FN2O5 — CID 11158169

IUPACtert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)ccc1-c1ccc2cc(OCc3ccccc3)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C42H43FN2O5/c1-42(2,3)50-41(47)44-38-27-32(43)15-20-36(38)37-19-14-31-26-34(49-28-29-10-6-4-7-11-29)18-21-35(31)39(37)40(46)30-12-16-33(17-13-30)48-25-24-45-22-8-5-9-23-45/h4,6-7,10-21,26-27H,5,8-9,22-25,28H2,1-3H3,(H,44,47)
InChIKeySIXSMDIHAHFBBE-UHFFFAOYSA-N
MW674.81 g/mol
LogP9.67
Rot. Bonds11

About tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate

tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate (PubChem CID 11158169) has the molecular formula C42H43FN2O5 and a molecular weight of 674.81 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate
PubChem CID11158169
Molecular FormulaC42H43FN2O5
Molecular Weight674.81 g/mol
Exact Mass674.32
IUPAC Nametert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)ccc1-c1ccc2cc(OCc3ccccc3)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C42H43FN2O5/c1-42(2,3)50-41(47)44-38-27-32(43)15-20-36(38)37-19-14-31-26-34(49-28-29-10-6-4-7-11-29)18-21-35(31)39(37)40(46)30-12-16-33(17-13-30)48-25-24-45-22-8-5-9-23-45/h4,6-7,10-21,26-27H,5,8-9,22-25,28H2,1-3H3,(H,44,47)
InChIKeySIXSMDIHAHFBBE-UHFFFAOYSA-N
XLogP9.67
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate (CID 11158169) is tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(F)ccc1-c1ccc2cc(OCc3ccccc3)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate?
The InChIKey is SIXSMDIHAHFBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FN2O5/c1-42(2,3)50-41(47)44-38-27-32(43)15-20-36(38)37-19-14-31-26-34(49-28-29-10-6-4-7-11-29)18-21-35(31)39(37)40(46)30-12-16-33(17-13-30)48-25-24-45-22-8-5-9-23-45/h4,6-7,10-21,26-27H,5,8-9,22-25,28H2,1-3H3,(H,44,47).
What are the key properties of tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate?
tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate has a molecular weight of 674.81 g/mol, XLogP of 9.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-2-[6-phenylmethoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]phenyl]carbamate is sourced from PubChem (CID 11158169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).