(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone

C23H20Cl2N2O3 — CID 156814664

IUPAC(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1
InChIInChI=1S/C23H20Cl2N2O3/c24-18-6-3-15(4-7-18)22(29)16-5-8-21(17(12-16)14-28)27-11-9-19(13-27)30-23-20(25)2-1-10-26-23/h1-8,10,12,19,28H,9,11,13-14H2/t19-/m0/s1
InChIKeyDUWLPGCUBCGGIY-IBGZPJMESA-N
MW443.33 g/mol
LogP4.77
Rot. Bonds6

About (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone

(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone (PubChem CID 156814664) has the molecular formula C23H20Cl2N2O3 and a molecular weight of 443.33 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
PubChem CID156814664
Molecular FormulaC23H20Cl2N2O3
Molecular Weight443.33 g/mol
Exact Mass442.09
IUPAC Name(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1
InChIInChI=1S/C23H20Cl2N2O3/c24-18-6-3-15(4-7-18)22(29)16-5-8-21(17(12-16)14-28)27-11-9-19(13-27)30-23-20(25)2-1-10-26-23/h1-8,10,12,19,28H,9,11,13-14H2/t19-/m0/s1
InChIKeyDUWLPGCUBCGGIY-IBGZPJMESA-N
XLogP4.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone (CID 156814664) is (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone is O=C(c1ccc(Cl)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
The InChIKey is DUWLPGCUBCGGIY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20Cl2N2O3/c24-18-6-3-15(4-7-18)22(29)16-5-8-21(17(12-16)14-28)27-11-9-19(13-27)30-23-20(25)2-1-10-26-23/h1-8,10,12,19,28H,9,11,13-14H2/t19-/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone?
(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone has a molecular weight of 443.33 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanone is sourced from PubChem (CID 156814664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).