(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one

C24H27F2NO3 — CID 67540464

IUPAC(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)[C@@H](Cc3ccc(F)c(F)c3)C2)cc1OC1CCCC1
InChIInChI=1S/C24H27F2NO3/c1-29-22-9-7-16(13-23(22)30-19-4-2-3-5-19)18-12-17(24(28)27-14-18)10-15-6-8-20(25)21(26)11-15/h6-9,11,13,17-19H,2-5,10,12,14H2,1H3,(H,27,28)/t17-,18+/m0/s1
InChIKeyBKXMTMNCIBHXBK-ZWKOTPCHSA-N
MW415.48 g/mol
LogP4.76
Rot. Bonds6

About (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one

(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one (PubChem CID 67540464) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one
PubChem CID67540464
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)[C@@H](Cc3ccc(F)c(F)c3)C2)cc1OC1CCCC1
InChIInChI=1S/C24H27F2NO3/c1-29-22-9-7-16(13-23(22)30-19-4-2-3-5-19)18-12-17(24(28)27-14-18)10-15-6-8-20(25)21(26)11-15/h6-9,11,13,17-19H,2-5,10,12,14H2,1H3,(H,27,28)/t17-,18+/m0/s1
InChIKeyBKXMTMNCIBHXBK-ZWKOTPCHSA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one?
The IUPAC name of (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one (CID 67540464) is (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one?
The canonical SMILES for (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one is COc1ccc([C@H]2CNC(=O)[C@@H](Cc3ccc(F)c(F)c3)C2)cc1OC1CCCC1.
What is the InChIKey of (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one?
The InChIKey is BKXMTMNCIBHXBK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-29-22-9-7-16(13-23(22)30-19-4-2-3-5-19)18-12-17(24(28)27-14-18)10-15-6-8-20(25)21(26)11-15/h6-9,11,13,17-19H,2-5,10,12,14H2,1H3,(H,27,28)/t17-,18+/m0/s1.
What are the key properties of (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one?
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one has a molecular weight of 415.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one is sourced from PubChem (CID 67540464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).