methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate

C19H20F3N3O2 — CID 1253511

IUPACmethyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20F3N3O2/c1-27-18(26)23-16-13-14(19(20,21)22)7-8-17(16)25-11-9-24(10-12-25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,26)
InChIKeySMXZUFJBPSHPDW-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.21
Rot. Bonds3

About methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate

methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 1253511) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID1253511
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Namemethyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20F3N3O2/c1-27-18(26)23-16-13-14(19(20,21)22)7-8-17(16)25-11-9-24(10-12-25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,26)
InChIKeySMXZUFJBPSHPDW-UHFFFAOYSA-N
XLogP4.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 1253511) is methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate is COC(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SMXZUFJBPSHPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-27-18(26)23-16-13-14(19(20,21)22)7-8-17(16)25-11-9-24(10-12-25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,26).
What are the key properties of methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 379.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 1253511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).