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

C23H30F3N3O2 — CID 67157115

IUPAC[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate
SMILESCCC(CCC(C)(C)OC(N)=O)NCc1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H30F3N3O2/c1-4-18(12-13-22(2,3)31-21(27)30)28-15-16-8-5-6-11-20(16)29-19-10-7-9-17(14-19)23(24,25)26/h5-11,14,18,28-29H,4,12-13,15H2,1-3H3,(H2,27,30)
InChIKeyCPWZCQLFDDPXQW-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.97
Rot. Bonds10

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

[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate (PubChem CID 67157115) has the molecular formula C23H30F3N3O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate
PubChem CID67157115
Molecular FormulaC23H30F3N3O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Name[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate
SMILESCCC(CCC(C)(C)OC(N)=O)NCc1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H30F3N3O2/c1-4-18(12-13-22(2,3)31-21(27)30)28-15-16-8-5-6-11-20(16)29-19-10-7-9-17(14-19)23(24,25)26/h5-11,14,18,28-29H,4,12-13,15H2,1-3H3,(H2,27,30)
InChIKeyCPWZCQLFDDPXQW-UHFFFAOYSA-N
XLogP5.97
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate?
The IUPAC name of [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate (CID 67157115) is [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate?
The canonical SMILES for [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate is CCC(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]heptan-2-yl] carbamate?
The InChIKey is CPWZCQLFDDPXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O2/c1-4-18(12-13-22(2,3)31-21(27)30)28-15-16-8-5-6-11-20(16)29-19-10-7-9-17(14-19)23(24,25)26/h5-11,14,18,28-29H,4,12-13,15H2,1-3H3,(H2,27,30).
What are the key properties of [2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate?
[2-methyl-5-[[2-[3-(trifluoromethyl)anilino]phenyl]methylamino]heptan-2-yl] carbamate has a molecular weight of 437.51 g/mol, XLogP of 5.97, 10 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]heptan-2-yl] carbamate is sourced from PubChem (CID 67157115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).