1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one

C27H32F3NO4 — CID 175625361

IUPAC1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one
SMILESCC(C)(Oc1cccc([C@]2(C)CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)CCO
InChIInChI=1S/C27H32F3NO4/c1-25(2,23(33)12-15-32)35-22-7-4-6-21(17-22)26(3)13-5-14-31(18-26)24(34)16-19-8-10-20(11-9-19)27(28,29)30/h4,6-11,17,32H,5,12-16,18H2,1-3H3/t26-/m1/s1
InChIKeyQIGGGQPAABSTAK-AREMUKBSSA-N
MW491.55 g/mol
LogP4.94
Rot. Bonds8

About 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one

1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one (PubChem CID 175625361) has the molecular formula C27H32F3NO4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one.

Molecular Properties

Compound Name1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one
PubChem CID175625361
Molecular FormulaC27H32F3NO4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one
SMILESCC(C)(Oc1cccc([C@]2(C)CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)CCO
InChIInChI=1S/C27H32F3NO4/c1-25(2,23(33)12-15-32)35-22-7-4-6-21(17-22)26(3)13-5-14-31(18-26)24(34)16-19-8-10-20(11-9-19)27(28,29)30/h4,6-11,17,32H,5,12-16,18H2,1-3H3/t26-/m1/s1
InChIKeyQIGGGQPAABSTAK-AREMUKBSSA-N
XLogP4.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one?
The IUPAC name of 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one (CID 175625361) is 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one.
What is the SMILES notation for 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one?
The canonical SMILES for 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one is CC(C)(Oc1cccc([C@]2(C)CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)CCO.
What is the InChIKey of 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one?
The InChIKey is QIGGGQPAABSTAK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H32F3NO4/c1-25(2,23(33)12-15-32)35-22-7-4-6-21(17-22)26(3)13-5-14-31(18-26)24(34)16-19-8-10-20(11-9-19)27(28,29)30/h4,6-11,17,32H,5,12-16,18H2,1-3H3/t26-/m1/s1.
What are the key properties of 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one?
1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one has a molecular weight of 491.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methyl-4-[3-[(3S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]phenoxy]pentan-3-one is sourced from PubChem (CID 175625361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).