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

C24H25ClF6N2O2 — CID 123154033

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccc(C(c2ccc(Cl)cc2C)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C)c1
InChIInChI=1S/C24H25ClF6N2O2/c1-14-4-6-18(15(2)12-14)20(19-7-5-17(25)13-16(19)3)32-8-10-33(11-9-32)22(34)35-21(23(26,27)28)24(29,30)31/h4-7,12-13,20-21H,8-11H2,1-3H3
InChIKeyHBEDGEIUJRPSLI-UHFFFAOYSA-N
MW522.92 g/mol
LogP6.60
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 123154033) has the molecular formula C24H25ClF6N2O2 and a molecular weight of 522.92 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate
PubChem CID123154033
Molecular FormulaC24H25ClF6N2O2
Molecular Weight522.92 g/mol
Exact Mass522.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccc(C(c2ccc(Cl)cc2C)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C)c1
InChIInChI=1S/C24H25ClF6N2O2/c1-14-4-6-18(15(2)12-14)20(19-7-5-17(25)13-16(19)3)32-8-10-33(11-9-32)22(34)35-21(23(26,27)28)24(29,30)31/h4-7,12-13,20-21H,8-11H2,1-3H3
InChIKeyHBEDGEIUJRPSLI-UHFFFAOYSA-N
XLogP6.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

JW651, >=98% (Hplc)
CID 71656315
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 71656797
ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134803408
1,1,1-Trifluoro-3-methoxy-3-oxopropan-2-yl 4-(bis(4-chlorophenyl)methyl)piperazine-1-carboxylate
CID 71656887
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carboxylate
CID 89682823
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 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-[(4-chlorophenyl)methyl]-6-ethylpiperidine-1-carboxylate
CID 25009818

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate (CID 123154033) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate is Cc1ccc(C(c2ccc(Cl)cc2C)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is HBEDGEIUJRPSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF6N2O2/c1-14-4-6-18(15(2)12-14)20(19-7-5-17(25)13-16(19)3)32-8-10-33(11-9-32)22(34)35-21(23(26,27)28)24(29,30)31/h4-7,12-13,20-21H,8-11H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 522.92 g/mol, XLogP of 6.60, 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-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123154033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).