[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C25H32N2O3 — CID 25307703

IUPAC[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H](COc1ccccc1)N1CCC(Oc2cccc(C(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C25H32N2O3/c1-20(19-29-22-9-3-2-4-10-22)26-16-12-23(13-17-26)30-24-11-7-8-21(18-24)25(28)27-14-5-6-15-27/h2-4,7-11,18,20,23H,5-6,12-17,19H2,1H3/t20-/m0/s1
InChIKeyNAELFVMSQQKCIW-FQEVSTJZSA-N
MW408.54 g/mol
LogP4.23
Rot. Bonds7

About [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 25307703) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID25307703
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H](COc1ccccc1)N1CCC(Oc2cccc(C(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C25H32N2O3/c1-20(19-29-22-9-3-2-4-10-22)26-16-12-23(13-17-26)30-24-11-7-8-21(18-24)25(28)27-14-5-6-15-27/h2-4,7-11,18,20,23H,5-6,12-17,19H2,1H3/t20-/m0/s1
InChIKeyNAELFVMSQQKCIW-FQEVSTJZSA-N
XLogP4.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 42197832
N-(2-methoxyethyl)-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxybenzamide
CID 23723255
[4-methoxy-2-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 45229358
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
CID 86892097
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
methyl 1-[3-(2-methylpropoxy)benzoyl]piperidine-4-carboxylate
CID 108731428
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
N-benzyl-3-[1-[(2R)-4,4,4-trifluorobutan-2-yl]piperidin-4-yl]oxybenzamide
CID 42147497
(4-propan-2-ylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69070920

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 25307703) is [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is C[C@@H](COc1ccccc1)N1CCC(Oc2cccc(C(=O)N3CCCC3)c2)CC1.
What is the InChIKey of [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is NAELFVMSQQKCIW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-20(19-29-22-9-3-2-4-10-22)26-16-12-23(13-17-26)30-24-11-7-8-21(18-24)25(28)27-14-5-6-15-27/h2-4,7-11,18,20,23H,5-6,12-17,19H2,1H3/t20-/m0/s1.
What are the key properties of [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 408.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 25307703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).