2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride

C20H24Cl2F9N3O2 — CID 175732865

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H22F9N3O2.2ClH/c21-18(22,23)13-4-3-12(14(9-13)31-5-1-2-6-31)10-30-7-8-32(17(33)34)15(11-30)16(19(24,25)26)20(27,28)29;;/h3-4,9,15-16H,1-2,5-8,10-11H2,(H,33,34);2*1H
InChIKeyPHMWRDQZEBFVFM-UHFFFAOYSA-N
MW580.32 g/mol
LogP6.05
Rot. Bonds4

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride (PubChem CID 175732865) has the molecular formula C20H24Cl2F9N3O2 and a molecular weight of 580.32 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride
PubChem CID175732865
Molecular FormulaC20H24Cl2F9N3O2
Molecular Weight580.32 g/mol
Exact Mass579.11
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H22F9N3O2.2ClH/c21-18(22,23)13-4-3-12(14(9-13)31-5-1-2-6-31)10-30-7-8-32(17(33)34)15(11-30)16(19(24,25)26)20(27,28)29;;/h3-4,9,15-16H,1-2,5-8,10-11H2,(H,33,34);2*1H
InChIKeyPHMWRDQZEBFVFM-UHFFFAOYSA-N
XLogP6.05
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.32
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 166756567
4-[[6-(3-fluorophenyl)-2-methyl-3-pyridinyl]methyl]-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperazine-1-carboxylic acid
CID 134536900
(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
CID 174235216
2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 172812968
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
CID 174235215
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489159
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane
CID 155441008
(2S)-1-[1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 138706628

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride (CID 175732865) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride?
The InChIKey is PHMWRDQZEBFVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F9N3O2.2ClH/c21-18(22,23)13-4-3-12(14(9-13)31-5-1-2-6-31)10-30-7-8-32(17(33)34)15(11-30)16(19(24,25)26)20(27,28)29;;/h3-4,9,15-16H,1-2,5-8,10-11H2,(H,33,34);2*1H.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride has a molecular weight of 580.32 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 175732865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).