[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate

C25H25F6N3O5S — CID 42625547

IUPAC[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C25H25F6N3O5S/c1-32(2)23(36)39-18-11-17(25(29,30)31)12-19(13-18)40(37,38)34-9-7-33(8-10-34)22(35)21-14-20(21)15-3-5-16(6-4-15)24(26,27)28/h3-6,11-13,20-21H,7-10,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyUJLUJVLJRDVHQO-LEWJYISDSA-N
MW593.55 g/mol
LogP4.42
Rot. Bonds5

About [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate

[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate (PubChem CID 42625547) has the molecular formula C25H25F6N3O5S and a molecular weight of 593.55 g/mol. Its IUPAC name is [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate
PubChem CID42625547
Molecular FormulaC25H25F6N3O5S
Molecular Weight593.55 g/mol
Exact Mass593.14
IUPAC Name[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C25H25F6N3O5S/c1-32(2)23(36)39-18-11-17(25(29,30)31)12-19(13-18)40(37,38)34-9-7-33(8-10-34)22(35)21-14-20(21)15-3-5-16(6-4-15)24(26,27)28/h3-6,11-13,20-21H,7-10,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyUJLUJVLJRDVHQO-LEWJYISDSA-N
XLogP4.42
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-(3-methoxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625863
(4-(3-isopropoxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625864
(4-(3-hydroxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625465
3-(trifluoromethyl)-5-(4-((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropanecarbonyl)piperazin-1-ylsulfonyl)phenyl pivalate
CID 42625466
3-(trifluoromethyl)-5-(4-((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropanecarbonyl)piperazin-1-ylsulfonyl)phenyl propionate
CID 42625865
3-(3,4-Dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 16307135
2-[3-Methyl-5-[4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 57733172
1-[4-(Benzenesulfonyl)piperazin-1-yl]-5-(3-butoxyphenyl)-5,5-difluoropentan-1-one
CID 161921578
2-(3-Methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664261
3-Phenyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 24235726
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 24543147
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 24543150

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate (CID 42625547) is [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate?
The InChIKey is UJLUJVLJRDVHQO-LEWJYISDSA-N. The full InChI is InChI=1S/C25H25F6N3O5S/c1-32(2)23(36)39-18-11-17(25(29,30)31)12-19(13-18)40(37,38)34-9-7-33(8-10-34)22(35)21-14-20(21)15-3-5-16(6-4-15)24(26,27)28/h3-6,11-13,20-21H,7-10,14H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate?
[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate has a molecular weight of 593.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 42625547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).