(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol

C22H23F6NO — CID 139710550

IUPAC(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol
SMILESO[C@@H](CCC1(c2ccccc2)CCNCC1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H23F6NO/c23-21(24,25)16-6-7-17(18(14-16)22(26,27)28)19(30)8-9-20(10-12-29-13-11-20)15-4-2-1-3-5-15/h1-7,14,19,29-30H,8-13H2/t19-/m0/s1
InChIKeyPHDHTQIVTZQQOG-IBGZPJMESA-N
MW431.42 g/mol
LogP5.86
Rot. Bonds5

About (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol

(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol (PubChem CID 139710550) has the molecular formula C22H23F6NO and a molecular weight of 431.42 g/mol. Its IUPAC name is (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol
PubChem CID139710550
Molecular FormulaC22H23F6NO
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol
SMILESO[C@@H](CCC1(c2ccccc2)CCNCC1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H23F6NO/c23-21(24,25)16-6-7-17(18(14-16)22(26,27)28)19(30)8-9-20(10-12-29-13-11-20)15-4-2-1-3-5-15/h1-7,14,19,29-30H,8-13H2/t19-/m0/s1
InChIKeyPHDHTQIVTZQQOG-IBGZPJMESA-N
XLogP5.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol?
The IUPAC name of (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol (CID 139710550) is (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol.
What is the SMILES notation for (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol?
The canonical SMILES for (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol is O[C@@H](CCC1(c2ccccc2)CCNCC1)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol?
The InChIKey is PHDHTQIVTZQQOG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F6NO/c23-21(24,25)16-6-7-17(18(14-16)22(26,27)28)19(30)8-9-20(10-12-29-13-11-20)15-4-2-1-3-5-15/h1-7,14,19,29-30H,8-13H2/t19-/m0/s1.
What are the key properties of (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol?
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol has a molecular weight of 431.42 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-(4-phenylpiperidin-4-yl)propan-1-ol is sourced from PubChem (CID 139710550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).