1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate

C23H22Cl2F6N2O2 — CID 71656797

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1cc(Cl)ccc1C(c1ccc(Cl)cc1C)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C23H22Cl2F6N2O2/c1-13-11-15(24)3-5-17(13)19(18-6-4-16(25)12-14(18)2)32-7-9-33(10-8-32)21(34)35-20(22(26,27)28)23(29,30)31/h3-6,11-12,19-20H,7-10H2,1-2H3
InChIKeyVXALLNCTVBYACN-UHFFFAOYSA-N
MW543.34 g/mol
LogP6.95
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656797) has the molecular formula C23H22Cl2F6N2O2 and a molecular weight of 543.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
PubChem CID71656797
Molecular FormulaC23H22Cl2F6N2O2
Molecular Weight543.34 g/mol
Exact Mass542.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1cc(Cl)ccc1C(c1ccc(Cl)cc1C)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C23H22Cl2F6N2O2/c1-13-11-15(24)3-5-17(13)19(18-6-4-16(25)12-14(18)2)32-7-9-33(10-8-32)21(34)35-20(22(26,27)28)23(29,30)31/h3-6,11-12,19-20H,7-10H2,1-2H3
InChIKeyVXALLNCTVBYACN-UHFFFAOYSA-N
XLogP6.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.34
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate 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

JW651, >=98% (Hplc)
CID 71656315
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 71657082
1,1,1-Trifluoro-3-methoxy-3-oxopropan-2-yl 4-(bis(4-chlorophenyl)methyl)piperazine-1-carboxylate
CID 71656887
2-((4-(Bis(4-chlorophenyl)methyl)piperazine-1-carbonyl)oxy)-3,3,3-trifluoropropanoic acid
CID 71656888
1,1,1-Trifluoro-3-(methylamino)-3-oxopropan-2-yl 4-(bis(4-chlorophenyl)methyl)piperazine-1-carboxylate
CID 71656889
tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952662
Methyl 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 134799821
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730
Ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
CID 12799015
2,2-Difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
CID 6733891
2-[2-(Trifluoromethyl)phenyl]ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
CID 6735781
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate
CID 18715652

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate (CID 71656797) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate is Cc1cc(Cl)ccc1C(c1ccc(Cl)cc1C)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is VXALLNCTVBYACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F6N2O2/c1-13-11-15(24)3-5-17(13)19(18-6-4-16(25)12-14(18)2)32-7-9-33(10-8-32)21(34)35-20(22(26,27)28)23(29,30)31/h3-6,11-12,19-20H,7-10H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 543.34 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).