(1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate

C31H31F5N2O3 — CID 123582518

IUPAC(1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(Cc1ccccc1)C(=O)C(OC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C31H31F5N2O3/c1-30(2,20-21-6-4-3-5-7-21)27(39)28(31(34,35)36)41-29(40)38-18-16-37(17-19-38)26(22-8-12-24(32)13-9-22)23-10-14-25(33)15-11-23/h3-15,26,28H,16-20H2,1-2H3
InChIKeyFMVHAIPZRGUKLW-UHFFFAOYSA-N
MW574.59 g/mol
LogP6.58
Rot. Bonds8

About (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate

(1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 123582518) has the molecular formula C31H31F5N2O3 and a molecular weight of 574.59 g/mol. Its IUPAC name is (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID123582518
Molecular FormulaC31H31F5N2O3
Molecular Weight574.59 g/mol
Exact Mass574.23
IUPAC Name(1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(Cc1ccccc1)C(=O)C(OC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C31H31F5N2O3/c1-30(2,20-21-6-4-3-5-7-21)27(39)28(31(34,35)36)41-29(40)38-18-16-37(17-19-38)26(22-8-12-24(32)13-9-22)23-10-14-25(33)15-11-23/h3-15,26,28H,16-20H2,1-2H3
InChIKeyFMVHAIPZRGUKLW-UHFFFAOYSA-N
XLogP6.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 71656887
4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate
CID 162592310
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 99958556
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31605288
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate (CID 123582518) is (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate is CC(C)(Cc1ccccc1)C(=O)C(OC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is FMVHAIPZRGUKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N2O3/c1-30(2,20-21-6-4-3-5-7-21)27(39)28(31(34,35)36)41-29(40)38-18-16-37(17-19-38)26(22-8-12-24(32)13-9-22)23-10-14-25(33)15-11-23/h3-15,26,28H,16-20H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
(1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 574.59 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123582518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).