(3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine

C24H33FN2O — CID 142219724

IUPAC(3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine
SMILESCC(C)Oc1ccc(C(c2ccccc2)N2CCN[C@@H](C(C)(C)C)C2)cc1F
InChIInChI=1S/C24H33FN2O/c1-17(2)28-21-12-11-19(15-20(21)25)23(18-9-7-6-8-10-18)27-14-13-26-22(16-27)24(3,4)5/h6-12,15,17,22-23,26H,13-14,16H2,1-5H3/t22-,23?/m1/s1
InChIKeyIEHQMQKEBYAJPZ-WTQRLHSKSA-N
MW384.54 g/mol
LogP5.02
Rot. Bonds5

About (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine

(3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine (PubChem CID 142219724) has the molecular formula C24H33FN2O and a molecular weight of 384.54 g/mol. Its IUPAC name is (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine.

Molecular Properties

Compound Name(3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine
PubChem CID142219724
Molecular FormulaC24H33FN2O
Molecular Weight384.54 g/mol
Exact Mass384.26
IUPAC Name(3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine
SMILESCC(C)Oc1ccc(C(c2ccccc2)N2CCN[C@@H](C(C)(C)C)C2)cc1F
InChIInChI=1S/C24H33FN2O/c1-17(2)28-21-12-11-19(15-20(21)25)23(18-9-7-6-8-10-18)27-14-13-26-22(16-27)24(3,4)5/h6-12,15,17,22-23,26H,13-14,16H2,1-5H3/t22-,23?/m1/s1
InChIKeyIEHQMQKEBYAJPZ-WTQRLHSKSA-N
XLogP5.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine?
The IUPAC name of (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine (CID 142219724) is (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine.
What is the SMILES notation for (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine?
The canonical SMILES for (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine is CC(C)Oc1ccc(C(c2ccccc2)N2CCN[C@@H](C(C)(C)C)C2)cc1F.
What is the InChIKey of (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine?
The InChIKey is IEHQMQKEBYAJPZ-WTQRLHSKSA-N. The full InChI is InChI=1S/C24H33FN2O/c1-17(2)28-21-12-11-19(15-20(21)25)23(18-9-7-6-8-10-18)27-14-13-26-22(16-27)24(3,4)5/h6-12,15,17,22-23,26H,13-14,16H2,1-5H3/t22-,23?/m1/s1.
What are the key properties of (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine?
(3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine has a molecular weight of 384.54 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-1-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazine is sourced from PubChem (CID 142219724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).