(2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide

C24H33F3N2O3 — CID 67971945

IUPAC(2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESO=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H](O)C(F)(F)F
InChIInChI=1S/C24H33F3N2O3/c25-24(26,27)22(30)23(31)28-18-6-4-16(5-7-18)8-12-29-13-9-17(10-14-29)19-2-1-3-21-20(19)11-15-32-21/h1-3,16-18,22,30H,4-15H2,(H,28,31)/t16?,18?,22-/m0/s1
InChIKeyYXGIYSCRDTWJRJ-QRFVXNFXSA-N
MW454.53 g/mol
LogP3.79
Rot. Bonds6

About (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide

(2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 67971945) has the molecular formula C24H33F3N2O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID67971945
Molecular FormulaC24H33F3N2O3
Molecular Weight454.53 g/mol
Exact Mass454.24
IUPAC Name(2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESO=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H](O)C(F)(F)F
InChIInChI=1S/C24H33F3N2O3/c25-24(26,27)22(30)23(31)28-18-6-4-16(5-7-18)8-12-29-13-9-17(10-14-29)19-2-1-3-21-20(19)11-15-32-21/h1-3,16-18,22,30H,4-15H2,(H,28,31)/t16?,18?,22-/m0/s1
InChIKeyYXGIYSCRDTWJRJ-QRFVXNFXSA-N
XLogP3.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 67971945) is (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide is O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is YXGIYSCRDTWJRJ-QRFVXNFXSA-N. The full InChI is InChI=1S/C24H33F3N2O3/c25-24(26,27)22(30)23(31)28-18-6-4-16(5-7-18)8-12-29-13-9-17(10-14-29)19-2-1-3-21-20(19)11-15-32-21/h1-3,16-18,22,30H,4-15H2,(H,28,31)/t16?,18?,22-/m0/s1.
What are the key properties of (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide?
(2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 454.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 67971945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).