(4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one

C29H31F2NO2 — CID 67104549

IUPAC(4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one
SMILESCC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C29H31F2NO2/c1-2-27(23-6-4-21(5-7-23)22-8-12-25(30)13-9-22)32-18-17-29(16-3-19-33,20-28(32)34)24-10-14-26(31)15-11-24/h4-15,27,33H,2-3,16-20H2,1H3/t27-,29-/m0/s1
InChIKeyGVHUCOWXBBWYQX-YTMVLYRLSA-N
MW463.57 g/mol
LogP6.42
Rot. Bonds8

About (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one

(4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one (PubChem CID 67104549) has the molecular formula C29H31F2NO2 and a molecular weight of 463.57 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one
PubChem CID67104549
Molecular FormulaC29H31F2NO2
Molecular Weight463.57 g/mol
Exact Mass463.23
IUPAC Name(4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one
SMILESCC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C29H31F2NO2/c1-2-27(23-6-4-21(5-7-23)22-8-12-25(30)13-9-22)32-18-17-29(16-3-19-33,20-28(32)34)24-10-14-26(31)15-11-24/h4-15,27,33H,2-3,16-20H2,1H3/t27-,29-/m0/s1
InChIKeyGVHUCOWXBBWYQX-YTMVLYRLSA-N
XLogP6.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one?
The IUPAC name of (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one (CID 67104549) is (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one is CC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)CC1=O.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one?
The InChIKey is GVHUCOWXBBWYQX-YTMVLYRLSA-N. The full InChI is InChI=1S/C29H31F2NO2/c1-2-27(23-6-4-21(5-7-23)22-8-12-25(30)13-9-22)32-18-17-29(16-3-19-33,20-28(32)34)24-10-14-26(31)15-11-24/h4-15,27,33H,2-3,16-20H2,1H3/t27-,29-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one?
(4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one has a molecular weight of 463.57 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-4-(3-hydroxypropyl)piperidin-2-one is sourced from PubChem (CID 67104549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).