N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide

C19H16ClF4N3O3 — CID 2160785

IUPACN-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H16ClF4N3O3/c20-12-1-6-15-16(11-12)30-19(29-15,18(22,23)24)25-17(28)27-9-7-26(8-10-27)14-4-2-13(21)3-5-14/h1-6,11H,7-10H2,(H,25,28)/t19-/m1/s1
InChIKeyPMFHLRDGJUZEEN-LJQANCHMSA-N
MW445.80 g/mol
LogP4.00
Rot. Bonds2

About N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide

N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 2160785) has the molecular formula C19H16ClF4N3O3 and a molecular weight of 445.80 g/mol. Its IUPAC name is N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID2160785
Molecular FormulaC19H16ClF4N3O3
Molecular Weight445.80 g/mol
Exact Mass445.08
IUPAC NameN-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H16ClF4N3O3/c20-12-1-6-15-16(11-12)30-19(29-15,18(22,23)24)25-17(28)27-9-7-26(8-10-27)14-4-2-13(21)3-5-14/h1-6,11H,7-10H2,(H,25,28)/t19-/m1/s1
InChIKeyPMFHLRDGJUZEEN-LJQANCHMSA-N
XLogP4.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.80
LogP ≤ 54.00
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]morpholine-4-carboxamide
CID 35139893
4-(4-fluorophenyl)-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperazine-1-carboxamide
CID 1179238
ethyl 4-[[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160789
4-(4-fluorophenyl)-N-(2,4,6-trichlorophenyl)piperazine-1-carboxamide
CID 4985902
6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796642
1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea
CID 2160758
N-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108891864
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068946
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
2-(2,5-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002270
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide (CID 2160785) is N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide is O=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is PMFHLRDGJUZEEN-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16ClF4N3O3/c20-12-1-6-15-16(11-12)30-19(29-15,18(22,23)24)25-17(28)27-9-7-26(8-10-27)14-4-2-13(21)3-5-14/h1-6,11H,7-10H2,(H,25,28)/t19-/m1/s1.
What are the key properties of N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide?
N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 445.80 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 2160785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).