1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate

C20H28F3N3O2 — CID 134412839

IUPAC1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIInChI=1S/C20H28F3N3O2/c1-15-5-6-17(18(13-15)25-7-3-4-8-25)14-24-9-11-26(12-10-24)19(27)28-16(2)20(21,22)23/h5-6,13,16H,3-4,7-12,14H2,1-2H3
InChIKeyPHGDLEHNQYSWDD-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.80
Rot. Bonds4

About 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 134412839) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID134412839
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIInChI=1S/C20H28F3N3O2/c1-15-5-6-17(18(13-15)25-7-3-4-8-25)14-24-9-11-26(12-10-24)19(27)28-16(2)20(21,22)23/h5-6,13,16H,3-4,7-12,14H2,1-2H3
InChIKeyPHGDLEHNQYSWDD-UHFFFAOYSA-N
XLogP3.80
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid
CID 162242868
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-2-carboxylic acid;1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]pyrrolidine-3-carboxylic acid
CID 161069253
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate
CID 134509420
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-3-carboxylic acid
CID 130455555
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155070841
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]-1-methylpiperazine-2-carboxylic acid
CID 161060563
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid
CID 159844651
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549424
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 130455557

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (CID 134412839) is 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CCCC2)c1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is PHGDLEHNQYSWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-15-5-6-17(18(13-15)25-7-3-4-8-25)14-24-9-11-26(12-10-24)19(27)28-16(2)20(21,22)23/h5-6,13,16H,3-4,7-12,14H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134412839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).