benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate

C35H29F6N5O5 — CID 87523390

IUPACbenzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESN#Cc1ccc(N(CCOc2ccc(N(C(=O)OCc3ccccc3)/C(N)=N/C(=O)OCc3ccccc3)cc2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C35H29F6N5O5/c36-34(37,38)23-45(28-12-11-26(20-42)30(19-28)35(39,40)41)17-18-49-29-15-13-27(14-16-29)46(33(48)51-22-25-9-5-2-6-10-25)31(43)44-32(47)50-21-24-7-3-1-4-8-24/h1-16,19H,17-18,21-23H2,(H2,43,44,47)
InChIKeyQIOQBHCMVIAKJG-UHFFFAOYSA-N
MW713.64 g/mol
LogP7.82
Rot. Bonds11

About benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 87523390) has the molecular formula C35H29F6N5O5 and a molecular weight of 713.64 g/mol. Its IUPAC name is benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID87523390
Molecular FormulaC35H29F6N5O5
Molecular Weight713.64 g/mol
Exact Mass713.21
IUPAC Namebenzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESN#Cc1ccc(N(CCOc2ccc(N(C(=O)OCc3ccccc3)/C(N)=N/C(=O)OCc3ccccc3)cc2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C35H29F6N5O5/c36-34(37,38)23-45(28-12-11-26(20-42)30(19-28)35(39,40)41)17-18-49-29-15-13-27(14-16-29)46(33(48)51-22-25-9-5-2-6-10-25)31(43)44-32(47)50-21-24-7-3-1-4-8-24/h1-16,19H,17-18,21-23H2,(H2,43,44,47)
InChIKeyQIOQBHCMVIAKJG-UHFFFAOYSA-N
XLogP7.82
TPSA130.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.64
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
CID 91408087
4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11718980
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86623735
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 160873758
4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524661
[3-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylamino]-3-oxopropyl] N-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate
CID 90897041
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide
CID 143366948
4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
CID 11561017
benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
CID 70230536
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
CID 141303846

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 87523390) is benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate is N#Cc1ccc(N(CCOc2ccc(N(C(=O)OCc3ccccc3)/C(N)=N/C(=O)OCc3ccccc3)cc2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is QIOQBHCMVIAKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F6N5O5/c36-34(37,38)23-45(28-12-11-26(20-42)30(19-28)35(39,40)41)17-18-49-29-15-13-27(14-16-29)46(33(48)51-22-25-9-5-2-6-10-25)31(43)44-32(47)50-21-24-7-3-1-4-8-24/h1-16,19H,17-18,21-23H2,(H2,43,44,47).
What are the key properties of benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 713.64 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 87523390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).