4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide

C19H17F4N3O3 — CID 1179238

IUPAC4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17F4N3O3/c20-13-5-7-14(8-6-13)25-9-11-26(12-10-25)17(27)24-19(18(21,22)23)28-15-3-1-2-4-16(15)29-19/h1-8H,9-12H2,(H,24,27)
InChIKeyWVCKIKLGXUDUQC-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.34
Rot. Bonds2

About 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide

4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide (PubChem CID 1179238) has the molecular formula C19H17F4N3O3 and a molecular weight of 411.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
PubChem CID1179238
Molecular FormulaC19H17F4N3O3
Molecular Weight411.36 g/mol
Exact Mass411.12
IUPAC Name4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H17F4N3O3/c20-13-5-7-14(8-6-13)25-9-11-26(12-10-25)17(27)24-19(18(21,22)23)28-15-3-1-2-4-16(15)29-19/h1-8H,9-12H2,(H,24,27)
InChIKeyWVCKIKLGXUDUQC-UHFFFAOYSA-N
XLogP3.34
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 2160785
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
[4-(4-fluorophenyl)piperazin-1-yl]-phenoxazin-10-ylmethanone
CID 134275505
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75768195
N-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 47127339
4-(4-fluorophenyl)-N-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 110866159
ethyl 4-[[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160789
4-(4-fluorophenyl)-N-(phenoxymethyl)piperazine-1-carboxamide
CID 108888836
N-[(E)-2,3-dimethylbut-1-enyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108914650
4-(4-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 84526356
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
3,4-dihydro-2H-chromen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22578090

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide (CID 1179238) is 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide is O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide?
The InChIKey is WVCKIKLGXUDUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O3/c20-13-5-7-14(8-6-13)25-9-11-26(12-10-25)17(27)24-19(18(21,22)23)28-15-3-1-2-4-16(15)29-19/h1-8H,9-12H2,(H,24,27).
What are the key properties of 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide?
4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide has a molecular weight of 411.36 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 1179238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).