[4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate

C36H40F3N5O7 — CID 135153943

IUPAC[4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)Oc2cc(C[C@H]3C(=O)N(C(=O)NC(C4CCCCC4)C(F)(F)F)[C@@H]3C(=O)N(C)c3ccc(OC)cc3)ccn2)cc1
InChIInChI=1S/C36H40F3N5O7/c1-43(25-11-15-27(50-3)16-12-25)33(46)30-28(32(45)44(30)34(47)42-31(36(37,38)39)24-7-5-4-6-8-24)19-23-17-18-40-29(20-23)51-35(48)41-21-22-9-13-26(49-2)14-10-22/h9-18,20,24,28,30-31H,4-8,19,21H2,1-3H3,(H,41,48)(H,42,47)/t28-,30+,31?/m1/s1
InChIKeyKWXLCVMBSFQXEA-IBBQOIMNSA-N
MW711.74 g/mol
LogP5.64
Rot. Bonds11

About [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate

[4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 135153943) has the molecular formula C36H40F3N5O7 and a molecular weight of 711.74 g/mol. Its IUPAC name is [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID135153943
Molecular FormulaC36H40F3N5O7
Molecular Weight711.74 g/mol
Exact Mass711.29
IUPAC Name[4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)Oc2cc(C[C@H]3C(=O)N(C(=O)NC(C4CCCCC4)C(F)(F)F)[C@@H]3C(=O)N(C)c3ccc(OC)cc3)ccn2)cc1
InChIInChI=1S/C36H40F3N5O7/c1-43(25-11-15-27(50-3)16-12-25)33(46)30-28(32(45)44(30)34(47)42-31(36(37,38)39)24-7-5-4-6-8-24)19-23-17-18-40-29(20-23)51-35(48)41-21-22-9-13-26(49-2)14-10-22/h9-18,20,24,28,30-31H,4-8,19,21H2,1-3H3,(H,41,48)(H,42,47)/t28-,30+,31?/m1/s1
InChIKeyKWXLCVMBSFQXEA-IBBQOIMNSA-N
XLogP5.64
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.74
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate (CID 135153943) is [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)Oc2cc(C[C@H]3C(=O)N(C(=O)NC(C4CCCCC4)C(F)(F)F)[C@@H]3C(=O)N(C)c3ccc(OC)cc3)ccn2)cc1.
What is the InChIKey of [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is KWXLCVMBSFQXEA-IBBQOIMNSA-N. The full InChI is InChI=1S/C36H40F3N5O7/c1-43(25-11-15-27(50-3)16-12-25)33(46)30-28(32(45)44(30)34(47)42-31(36(37,38)39)24-7-5-4-6-8-24)19-23-17-18-40-29(20-23)51-35(48)41-21-22-9-13-26(49-2)14-10-22/h9-18,20,24,28,30-31H,4-8,19,21H2,1-3H3,(H,41,48)(H,42,47)/t28-,30+,31?/m1/s1.
What are the key properties of [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate?
[4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 711.74 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-2-[(4-methoxyphenyl)-methylcarbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 135153943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).