(2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid

C21H24F2N2O3 — CID 170433698

IUPAC(2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
SMILESCC(O)[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H24F2N2O3/c1-13-11-25(19(14(2)26)12-24(13)21(27)28)20(15-3-7-17(22)8-4-15)16-5-9-18(23)10-6-16/h3-10,13-14,19-20,26H,11-12H2,1-2H3,(H,27,28)/t13-,14?,19-/m0/s1
InChIKeyMWEPCTLMUCDETD-JGXRURKYSA-N
MW390.43 g/mol
LogP3.49
Rot. Bonds4

About (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid

(2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid (PubChem CID 170433698) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
PubChem CID170433698
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name(2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
SMILESCC(O)[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H24F2N2O3/c1-13-11-25(19(14(2)26)12-24(13)21(27)28)20(15-3-7-17(22)8-4-15)16-5-9-18(23)10-6-16/h3-10,13-14,19-20,26H,11-12H2,1-2H3,(H,27,28)/t13-,14?,19-/m0/s1
InChIKeyMWEPCTLMUCDETD-JGXRURKYSA-N
XLogP3.49
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-[(4-fluorophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 449639
[(2R)-1,4-dibenzylpiperazin-2-yl]methanol
CID 9994741
Cyclizine Lactate
CID 71473
trans-1-(4-Fluorobenzyl)-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 9999116
4-(Diphenylmethyl)-1-piperazineethanol
CID 4742573
Ethyl 4-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 16192269
2-[4-(2,5-Difluorobenzyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol
CID 23723219
2-[1-(4-Fluorobenzyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 23723283
(3R,4R)-1-[(2-fluorophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride
CID 49861236
(3R,4R)-1-[(3-fluorophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride
CID 49861261
(3R,4R)-1-[(4-fluorophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride
CID 52949039
[(2S)-1-benzyl-4-(2-phenylethyl)piperazin-2-yl]methanol
CID 73352014

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid (CID 170433698) is (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid is CC(O)[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid?
The InChIKey is MWEPCTLMUCDETD-JGXRURKYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-13-11-25(19(14(2)26)12-24(13)21(27)28)20(15-3-7-17(22)8-4-15)16-5-9-18(23)10-6-16/h3-10,13-14,19-20,26H,11-12H2,1-2H3,(H,27,28)/t13-,14?,19-/m0/s1.
What are the key properties of (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid?
(2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid has a molecular weight of 390.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170433698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).