methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate

C28H26F6N2O5 — CID 11563293

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc([N+](=O)[O-])ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C28H26F6N2O5/c1-16(2)18-5-8-25(40-3)24(12-18)23-7-6-22(36(38)39)11-19(23)15-35(26(37)41-4)14-17-9-20(27(29,30)31)13-21(10-17)28(32,33)34/h5-13,16H,14-15H2,1-4H3
InChIKeyUQIMIGXNMDDUAE-UHFFFAOYSA-N
MW584.51 g/mol
LogP8.20
Rot. Bonds8

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate (PubChem CID 11563293) has the molecular formula C28H26F6N2O5 and a molecular weight of 584.51 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate
PubChem CID11563293
Molecular FormulaC28H26F6N2O5
Molecular Weight584.51 g/mol
Exact Mass584.17
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc([N+](=O)[O-])ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C28H26F6N2O5/c1-16(2)18-5-8-25(40-3)24(12-18)23-7-6-22(36(38)39)11-19(23)15-35(26(37)41-4)14-17-9-20(27(29,30)31)13-21(10-17)28(32,33)34/h5-13,16H,14-15H2,1-4H3
InChIKeyUQIMIGXNMDDUAE-UHFFFAOYSA-N
XLogP8.20
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.51
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4'-fluoro-5'-isopropyl-2'-methoxy-4-nitrobiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11527347
(4S,5R)-3-[(4-amino-4'-fluoro-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11614021
Methyl [(4-amino-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl][3,5-bis(trifluoromethyl)benzyl]carbamate
CID 11678430
methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11527131
Methyl {[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}[3-nitro-5-(trifluoromethyl)benzyl]carbamate
CID 11534401
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[2'-methoxy-5'-nitro-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11614252
Methyl{[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}[3-[(methylsulfonyl)amino]-5-(trifluoromethyl)benzyl]carbamate
CID 11614312
Methyl[3-amino-5-(trifluoromethyl)benzyl]{[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}carbamate
CID 11699642
Tert-butyl 4-[2-methoxy-5-nitro-3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 17880392
(4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate
CID 22070919
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[3-(4-fluoro-5-isopropyl-2-methoxyphenyl)-5-nitro-2-naphthyl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 24969814
5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one
CID 56948598

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate (CID 11563293) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc([N+](=O)[O-])ccc1-c1cc(C(C)C)ccc1OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate?
The InChIKey is UQIMIGXNMDDUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O5/c1-16(2)18-5-8-25(40-3)24(12-18)23-7-6-22(36(38)39)11-19(23)15-35(26(37)41-4)14-17-9-20(27(29,30)31)13-21(10-17)28(32,33)34/h5-13,16H,14-15H2,1-4H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate has a molecular weight of 584.51 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate is sourced from PubChem (CID 11563293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).