1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

C34H32ClFN2O2 — CID 162670636

IUPAC1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccc(F)c(Cl)c2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C34H32ClFN2O2/c1-38(2)19-18-34(39,29-15-9-13-23-10-7-8-14-27(23)29)32(24-11-5-4-6-12-24)28-20-26(22-37-33(28)40-3)25-16-17-31(36)30(35)21-25/h4-17,20-22,32,39H,18-19H2,1-3H3
InChIKeyAENINRSWLIQJGC-UHFFFAOYSA-N
MW555.09 g/mol
LogP7.67
Rot. Bonds9

About 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 162670636) has the molecular formula C34H32ClFN2O2 and a molecular weight of 555.09 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID162670636
Molecular FormulaC34H32ClFN2O2
Molecular Weight555.09 g/mol
Exact Mass554.21
IUPAC Name1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccc(F)c(Cl)c2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C34H32ClFN2O2/c1-38(2)19-18-34(39,29-15-9-13-23-10-7-8-14-27(23)29)32(24-11-5-4-6-12-24)28-20-26(22-37-33(28)40-3)25-16-17-31(36)30(35)21-25/h4-17,20-22,32,39H,18-19H2,1-3H3
InChIKeyAENINRSWLIQJGC-UHFFFAOYSA-N
XLogP7.67
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.09
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 162670636) is 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1ncc(-c2ccc(F)c(Cl)c2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is AENINRSWLIQJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN2O2/c1-38(2)19-18-34(39,29-15-9-13-23-10-7-8-14-27(23)29)32(24-11-5-4-6-12-24)28-20-26(22-37-33(28)40-3)25-16-17-31(36)30(35)21-25/h4-17,20-22,32,39H,18-19H2,1-3H3.
What are the key properties of 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 555.09 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-fluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 162670636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).