[3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C32H42N4O3 — CID 73333225

IUPAC[3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Oc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C32H42N4O3/c37-31(35-20-12-26(13-21-35)33-16-4-5-17-33)25-10-11-29(30(24-25)39-28-8-2-1-3-9-28)32(38)36-22-14-27(15-23-36)34-18-6-7-19-34/h1-3,8-11,24,26-27H,4-7,12-23H2
InChIKeyZLXWPCBVLILWIW-UHFFFAOYSA-N
MW530.71 g/mol
LogP4.88
Rot. Bonds6

About [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 73333225) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID73333225
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name[3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Oc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C32H42N4O3/c37-31(35-20-12-26(13-21-35)33-16-4-5-17-33)25-10-11-29(30(24-25)39-28-8-2-1-3-9-28)32(38)36-22-14-27(15-23-36)34-18-6-7-19-34/h1-3,8-11,24,26-27H,4-7,12-23H2
InChIKeyZLXWPCBVLILWIW-UHFFFAOYSA-N
XLogP4.88
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976
(4-aminopiperidin-1-yl)-(2-phenoxyphenyl)methanone
CID 119373846
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
cyclopentyl-[4-(2-phenoxybenzoyl)piperazin-1-yl]methanone
CID 38390849
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
(2-bromophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60954591
(3-methoxyphenyl)-[4-(2-phenoxybenzoyl)piperazin-1-yl]methanone
CID 46546142

Frequently Asked Questions

What is the IUPAC name of [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 73333225) is [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Oc2ccccc2)c1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is ZLXWPCBVLILWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c37-31(35-20-12-26(13-21-35)33-16-4-5-17-33)25-10-11-29(30(24-25)39-28-8-2-1-3-9-28)32(38)36-22-14-27(15-23-36)34-18-6-7-19-34/h1-3,8-11,24,26-27H,4-7,12-23H2.
What are the key properties of [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 530.71 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 73333225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).