(2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid

C23H31Cl2F3N4O3 — CID 67158699

IUPAC(2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CN(CCC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C23H31Cl2F3N4O3/c1-21(2,3)22(15-29(7-6-23(26,27)28)8-13-32(22)20(34)35)19(33)31-11-9-30(10-12-31)16-4-5-17(24)18(25)14-16/h4-5,14H,6-13,15H2,1-3H3,(H,34,35)/t22-/m1/s1
InChIKeyBIIGMRQGLYJMRV-JOCHJYFZSA-N
MW539.43 g/mol
LogP4.67
Rot. Bonds4

About (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid

(2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid (PubChem CID 67158699) has the molecular formula C23H31Cl2F3N4O3 and a molecular weight of 539.43 g/mol. Its IUPAC name is (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid
PubChem CID67158699
Molecular FormulaC23H31Cl2F3N4O3
Molecular Weight539.43 g/mol
Exact Mass538.17
IUPAC Name(2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CN(CCC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C23H31Cl2F3N4O3/c1-21(2,3)22(15-29(7-6-23(26,27)28)8-13-32(22)20(34)35)19(33)31-11-9-30(10-12-31)16-4-5-17(24)18(25)14-16/h4-5,14H,6-13,15H2,1-3H3,(H,34,35)/t22-/m1/s1
InChIKeyBIIGMRQGLYJMRV-JOCHJYFZSA-N
XLogP4.67
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid (CID 67158699) is (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid is CC(C)(C)[C@]1(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CN(CCC(F)(F)F)CCN1C(=O)O.
What is the InChIKey of (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid?
The InChIKey is BIIGMRQGLYJMRV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31Cl2F3N4O3/c1-21(2,3)22(15-29(7-6-23(26,27)28)8-13-32(22)20(34)35)19(33)31-11-9-30(10-12-31)16-4-5-17(24)18(25)14-16/h4-5,14H,6-13,15H2,1-3H3,(H,34,35)/t22-/m1/s1.
What are the key properties of (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid?
(2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid has a molecular weight of 539.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67158699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).