3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide

C24H29Cl2N3O2 — CID 44568428

IUPAC3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)cc2)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2N3O2/c25-22-6-3-18(15-23(22)26)24(30)28-19-10-14-29(16-19)13-9-17-1-4-20(5-2-17)31-21-7-11-27-12-8-21/h1-6,15,19,21,27H,7-14,16H2,(H,28,30)/t19-/m0/s1
InChIKeyDPNJNFFAQJQRRQ-IBGZPJMESA-N
MW462.42 g/mol
LogP4.17
Rot. Bonds7

About 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide

3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide (PubChem CID 44568428) has the molecular formula C24H29Cl2N3O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide
PubChem CID44568428
Molecular FormulaC24H29Cl2N3O2
Molecular Weight462.42 g/mol
Exact Mass461.16
IUPAC Name3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)cc2)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2N3O2/c25-22-6-3-18(15-23(22)26)24(30)28-19-10-14-29(16-19)13-9-17-1-4-20(5-2-17)31-21-7-11-27-12-8-21/h1-6,15,19,21,27H,7-14,16H2,(H,28,30)/t19-/m0/s1
InChIKeyDPNJNFFAQJQRRQ-IBGZPJMESA-N
XLogP4.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide (CID 44568428) is 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide is O=C(N[C@H]1CCN(CCc2ccc(OC3CCNCC3)cc2)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide?
The InChIKey is DPNJNFFAQJQRRQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29Cl2N3O2/c25-22-6-3-18(15-23(22)26)24(30)28-19-10-14-29(16-19)13-9-17-1-4-20(5-2-17)31-21-7-11-27-12-8-21/h1-6,15,19,21,27H,7-14,16H2,(H,28,30)/t19-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide?
3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide has a molecular weight of 462.42 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3S)-1-[2-(4-piperidin-4-yloxyphenyl)ethyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 44568428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).