[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate

C24H32F3N3O2 — CID 67157023

IUPAC[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate
SMILESCCCC(CCC(C)(C)OC(N)=O)NCc1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H32F3N3O2/c1-4-8-19(13-14-23(2,3)32-22(28)31)29-16-17-9-5-6-12-21(17)30-20-11-7-10-18(15-20)24(25,26)27/h5-7,9-12,15,19,29-30H,4,8,13-14,16H2,1-3H3,(H2,28,31)
InChIKeyCWAWNSVJCXQHMP-UHFFFAOYSA-N
MW451.53 g/mol
LogP6.36
Rot. Bonds11

About [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate

[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate (PubChem CID 67157023) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate
PubChem CID67157023
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC Name[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate
SMILESCCCC(CCC(C)(C)OC(N)=O)NCc1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H32F3N3O2/c1-4-8-19(13-14-23(2,3)32-22(28)31)29-16-17-9-5-6-12-21(17)30-20-11-7-10-18(15-20)24(25,26)27/h5-7,9-12,15,19,29-30H,4,8,13-14,16H2,1-3H3,(H2,28,31)
InChIKeyCWAWNSVJCXQHMP-UHFFFAOYSA-N
XLogP6.36
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate with MolForge

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Related Compounds

US9828339, Example 46
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tert-butyl N-[2-fluoro-4-[1-(1-phenylethylamino)ethyl]phenyl]carbamate
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tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl]carbamate
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CID 58802859
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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate?
The IUPAC name of [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate (CID 67157023) is [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate?
The canonical SMILES for [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate is CCCC(CCC(C)(C)OC(N)=O)NCc1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate?
The InChIKey is CWAWNSVJCXQHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-4-8-19(13-14-23(2,3)32-22(28)31)29-16-17-9-5-6-12-21(17)30-20-11-7-10-18(15-20)24(25,26)27/h5-7,9-12,15,19,29-30H,4,8,13-14,16H2,1-3H3,(H2,28,31).
What are the key properties of [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate?
[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate has a molecular weight of 451.53 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]octan-2-yl] carbamate is sourced from PubChem (CID 67157023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).