3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide

C25H27BrN2O3 — CID 14570100

IUPAC3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C)CCCc3cccnc3)cc2Br)cc1OC
InChIInChI=1S/C25H27BrN2O3/c1-17(6-4-7-18-8-5-13-27-16-18)28-25(29)20-9-11-21(22(26)14-20)19-10-12-23(30-2)24(15-19)31-3/h5,8-17H,4,6-7H2,1-3H3,(H,28,29)/t17-/m1/s1
InChIKeyXNQHYHRSMJXZDN-QGZVFWFLSA-N
MW483.41 g/mol
LogP5.67
Rot. Bonds9

About 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide

3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide (PubChem CID 14570100) has the molecular formula C25H27BrN2O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide
PubChem CID14570100
Molecular FormulaC25H27BrN2O3
Molecular Weight483.41 g/mol
Exact Mass482.12
IUPAC Name3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C)CCCc3cccnc3)cc2Br)cc1OC
InChIInChI=1S/C25H27BrN2O3/c1-17(6-4-7-18-8-5-13-27-16-18)28-25(29)20-9-11-21(22(26)14-20)19-10-12-23(30-2)24(15-19)31-3/h5,8-17H,4,6-7H2,1-3H3,(H,28,29)/t17-/m1/s1
InChIKeyXNQHYHRSMJXZDN-QGZVFWFLSA-N
XLogP5.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide?
The IUPAC name of 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide (CID 14570100) is 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide?
The canonical SMILES for 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide is COc1ccc(-c2ccc(C(=O)N[C@H](C)CCCc3cccnc3)cc2Br)cc1OC.
What is the InChIKey of 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide?
The InChIKey is XNQHYHRSMJXZDN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27BrN2O3/c1-17(6-4-7-18-8-5-13-27-16-18)28-25(29)20-9-11-21(22(26)14-20)19-10-12-23(30-2)24(15-19)31-3/h5,8-17H,4,6-7H2,1-3H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide?
3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide has a molecular weight of 483.41 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide is sourced from PubChem (CID 14570100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).