[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

C28H24F12N6O3 — CID 90897041

IUPAC[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
SMILESN#Cc1ccc(N(CCNC(=O)CCOC(=O)NCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C28H24F12N6O3/c29-25(30,31)15-45(19-3-1-17(13-41)21(11-19)27(35,36)37)8-6-43-23(47)5-10-49-24(48)44-7-9-46(16-26(32,33)34)20-4-2-18(14-42)22(12-20)28(38,39)40/h1-4,11-12H,5-10,15-16H2,(H,43,47)(H,44,48)
InChIKeyVYFGTXGSWMGTQV-UHFFFAOYSA-N
MW720.51 g/mol
LogP6.14
Rot. Bonds13

About [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

[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 (PubChem CID 90897041) has the molecular formula C28H24F12N6O3 and a molecular weight of 720.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90897041
Molecular FormulaC28H24F12N6O3
Molecular Weight720.51 g/mol
Exact Mass720.17
IUPAC Name[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
SMILESN#Cc1ccc(N(CCNC(=O)CCOC(=O)NCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C28H24F12N6O3/c29-25(30,31)15-45(19-3-1-17(13-41)21(11-19)27(35,36)37)8-6-43-23(47)5-10-49-24(48)44-7-9-46(16-26(32,33)34)20-4-2-18(14-42)22(12-20)28(38,39)40/h1-4,11-12H,5-10,15-16H2,(H,43,47)(H,44,48)
InChIKeyVYFGTXGSWMGTQV-UHFFFAOYSA-N
XLogP6.14
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.51
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is N#Cc1ccc(N(CCNC(=O)CCOC(=O)NCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is VYFGTXGSWMGTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F12N6O3/c29-25(30,31)15-45(19-3-1-17(13-41)21(11-19)27(35,36)37)8-6-43-23(47)5-10-49-24(48)44-7-9-46(16-26(32,33)34)20-4-2-18(14-42)22(12-20)28(38,39)40/h1-4,11-12H,5-10,15-16H2,(H,43,47)(H,44,48).
What are the key properties of [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?
[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 has a molecular weight of 720.51 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90897041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).