tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate

C109H118Cl2F2N8O13 — CID 91257404

IUPACtert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)CCCc1ccccn1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCOc1ccccc1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccc(Cl)cc1Cl.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1cccc(C(C)(F)F)c1
InChIInChI=1S/C28H30F2N2O3.C27H28Cl2N2O3.C27H30N2O4.C27H30N2O3/c1-27(2,3)35-26(34)32-18-20-11-5-6-13-22(20)23-14-7-8-15-24(23)25(33)31-17-19-10-9-12-21(16-19)28(4,29)30;1-27(2,3)34-26(33)31-17-19-8-4-5-9-21(19)22-10-6-7-11-23(22)25(32)30-15-14-18-12-13-20(28)16-24(18)29;1-27(2,3)33-26(31)29-19-20-11-7-8-14-22(20)23-15-9-10-16-24(23)25(30)28-17-18-32-21-12-5-4-6-13-21;1-27(2,3)32-26(31)29-19-20-11-4-5-14-22(20)23-15-6-7-16-24(23)25(30)17-10-13-21-12-8-9-18-28-21/h5-16H,17-18H2,1-4H3,(H,31,33)(H,32,34);4-13,16H,14-15,17H2,1-3H3,(H,30,32)(H,31,33);4-16H,17-19H2,1-3H3,(H,28,30)(H,29,31);4-9,11-12,14-16,18H,10,13,17,19H2,1-3H3,(H,29,31)
InChIKeyLCYUHJPXLUPVGB-UHFFFAOYSA-N
MW1857.09 g/mol
LogP24.24
Rot. Bonds30

About tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate

tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate (PubChem CID 91257404) has the molecular formula C109H118Cl2F2N8O13 and a molecular weight of 1857.09 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate
PubChem CID91257404
Molecular FormulaC109H118Cl2F2N8O13
Molecular Weight1857.09 g/mol
Exact Mass1854.82
IUPAC Nametert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)CCCc1ccccn1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCOc1ccccc1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccc(Cl)cc1Cl.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1cccc(C(C)(F)F)c1
InChIInChI=1S/C28H30F2N2O3.C27H28Cl2N2O3.C27H30N2O4.C27H30N2O3/c1-27(2,3)35-26(34)32-18-20-11-5-6-13-22(20)23-14-7-8-15-24(23)25(33)31-17-19-10-9-12-21(16-19)28(4,29)30;1-27(2,3)34-26(33)31-17-19-8-4-5-9-21(19)22-10-6-7-11-23(22)25(32)30-15-14-18-12-13-20(28)16-24(18)29;1-27(2,3)33-26(31)29-19-20-11-7-8-14-22(20)23-15-9-10-16-24(23)25(30)28-17-18-32-21-12-5-4-6-13-21;1-27(2,3)32-26(31)29-19-20-11-4-5-14-22(20)23-15-6-7-16-24(23)25(30)17-10-13-21-12-8-9-18-28-21/h5-16H,17-18H2,1-4H3,(H,31,33)(H,32,34);4-13,16H,14-15,17H2,1-3H3,(H,30,32)(H,31,33);4-16H,17-19H2,1-3H3,(H,28,30)(H,29,31);4-9,11-12,14-16,18H,10,13,17,19H2,1-3H3,(H,29,31)
InChIKeyLCYUHJPXLUPVGB-UHFFFAOYSA-N
XLogP24.24
TPSA279.81 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.09
LogP ≤ 524.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate (CID 91257404) is tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)CCCc1ccccn1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCOc1ccccc1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccc(Cl)cc1Cl.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1cccc(C(C)(F)F)c1.
What is the InChIKey of tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is LCYUHJPXLUPVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O3.C27H28Cl2N2O3.C27H30N2O4.C27H30N2O3/c1-27(2,3)35-26(34)32-18-20-11-5-6-13-22(20)23-14-7-8-15-24(23)25(33)31-17-19-10-9-12-21(16-19)28(4,29)30;1-27(2,3)34-26(33)31-17-19-8-4-5-9-21(19)22-10-6-7-11-23(22)25(32)30-15-14-18-12-13-20(28)16-24(18)29;1-27(2,3)33-26(31)29-19-20-11-7-8-14-22(20)23-15-9-10-16-24(23)25(30)28-17-18-32-21-12-5-4-6-13-21;1-27(2,3)32-26(31)29-19-20-11-4-5-14-22(20)23-15-6-7-16-24(23)25(30)17-10-13-21-12-8-9-18-28-21/h5-16H,17-18H2,1-4H3,(H,31,33)(H,32,34);4-13,16H,14-15,17H2,1-3H3,(H,30,32)(H,31,33);4-16H,17-19H2,1-3H3,(H,28,30)(H,29,31);4-9,11-12,14-16,18H,10,13,17,19H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 1857.09 g/mol, XLogP of 24.24, 30 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91257404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).