tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate

C32H31F2N5O4 — CID 58001133

IUPACtert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(Cc2ccncc2)C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C32H31F2N5O4/c1-32(2,3)43-31(42)38-28-7-5-4-6-27(28)37-29(40)23-10-8-21(9-11-23)19-39(20-22-14-16-35-17-15-22)30(41)36-24-12-13-25(33)26(34)18-24/h4-18H,19-20H2,1-3H3,(H,36,41)(H,37,40)(H,38,42)
InChIKeyGORRIBBFJCXZPF-UHFFFAOYSA-N
MW587.63 g/mol
LogP7.19
Rot. Bonds8

About tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58001133) has the molecular formula C32H31F2N5O4 and a molecular weight of 587.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
PubChem CID58001133
Molecular FormulaC32H31F2N5O4
Molecular Weight587.63 g/mol
Exact Mass587.23
IUPAC Nametert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(Cc2ccncc2)C(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C32H31F2N5O4/c1-32(2,3)43-31(42)38-28-7-5-4-6-27(28)37-29(40)23-10-8-21(9-11-23)19-39(20-22-14-16-35-17-15-22)30(41)36-24-12-13-25(33)26(34)18-24/h4-18H,19-20H2,1-3H3,(H,36,41)(H,37,40)(H,38,42)
InChIKeyGORRIBBFJCXZPF-UHFFFAOYSA-N
XLogP7.19
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate (CID 58001133) is tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(Cc2ccncc2)C(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is GORRIBBFJCXZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O4/c1-32(2,3)43-31(42)38-28-7-5-4-6-27(28)37-29(40)23-10-8-21(9-11-23)19-39(20-22-14-16-35-17-15-22)30(41)36-24-12-13-25(33)26(34)18-24/h4-18H,19-20H2,1-3H3,(H,36,41)(H,37,40)(H,38,42).
What are the key properties of tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 587.63 g/mol, XLogP of 7.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58001133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).