(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one

C25H31F2NO2 — CID 67104504

IUPAC(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one
SMILESCC(C)[C@@]1(CCCO)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
InChIInChI=1S/C25H31F2NO2/c1-17(2)25(11-4-14-29)12-13-28(24(30)16-25)18(3)19-5-7-20(8-6-19)22-10-9-21(26)15-23(22)27/h5-10,15,17-18,29H,4,11-14,16H2,1-3H3/t18-,25-/m0/s1
InChIKeyFTVPGOPTANDWHR-BVZFJXPGSA-N
MW415.52 g/mol
LogP5.73
Rot. Bonds7

About (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one

(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one (PubChem CID 67104504) has the molecular formula C25H31F2NO2 and a molecular weight of 415.52 g/mol. Its IUPAC name is (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one
PubChem CID67104504
Molecular FormulaC25H31F2NO2
Molecular Weight415.52 g/mol
Exact Mass415.23
IUPAC Name(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one
SMILESCC(C)[C@@]1(CCCO)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
InChIInChI=1S/C25H31F2NO2/c1-17(2)25(11-4-14-29)12-13-28(24(30)16-25)18(3)19-5-7-20(8-6-19)22-10-9-21(26)15-23(22)27/h5-10,15,17-18,29H,4,11-14,16H2,1-3H3/t18-,25-/m0/s1
InChIKeyFTVPGOPTANDWHR-BVZFJXPGSA-N
XLogP5.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one?
The IUPAC name of (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one (CID 67104504) is (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one.
What is the SMILES notation for (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one?
The canonical SMILES for (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one is CC(C)[C@@]1(CCCO)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1.
What is the InChIKey of (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one?
The InChIKey is FTVPGOPTANDWHR-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H31F2NO2/c1-17(2)25(11-4-14-29)12-13-28(24(30)16-25)18(3)19-5-7-20(8-6-19)22-10-9-21(26)15-23(22)27/h5-10,15,17-18,29H,4,11-14,16H2,1-3H3/t18-,25-/m0/s1.
What are the key properties of (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one?
(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one has a molecular weight of 415.52 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 67104504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).