N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride

C30H37ClFN3O2 — CID 155569198

IUPACN-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIInChI=1S/C30H36FN3O2.ClH/c1-3-17-34(21-24-19-26(24)27-20-25(31)13-14-29(27)36-2)18-7-6-16-33-30(35)23-11-9-22(10-12-23)28-8-4-5-15-32-28;/h4-5,8-15,20,24,26H,3,6-7,16-19,21H2,1-2H3,(H,33,35);1H/t24-,26+;/m1./s1
InChIKeySSQQZDDUGAUYAE-OTTABGKNSA-N
MW526.10 g/mol
LogP6.34
Rot. Bonds13

About N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride

N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride (PubChem CID 155569198) has the molecular formula C30H37ClFN3O2 and a molecular weight of 526.10 g/mol. Its IUPAC name is N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
PubChem CID155569198
Molecular FormulaC30H37ClFN3O2
Molecular Weight526.10 g/mol
Exact Mass525.26
IUPAC NameN-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIInChI=1S/C30H36FN3O2.ClH/c1-3-17-34(21-24-19-26(24)27-20-25(31)13-14-29(27)36-2)18-7-6-16-33-30(35)23-11-9-22(10-12-23)28-8-4-5-15-32-28;/h4-5,8-15,20,24,26H,3,6-7,16-19,21H2,1-2H3,(H,33,35);1H/t24-,26+;/m1./s1
InChIKeySSQQZDDUGAUYAE-OTTABGKNSA-N
XLogP6.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
The IUPAC name of N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride (CID 155569198) is N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride is CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl.
What is the InChIKey of N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
The InChIKey is SSQQZDDUGAUYAE-OTTABGKNSA-N. The full InChI is InChI=1S/C30H36FN3O2.ClH/c1-3-17-34(21-24-19-26(24)27-20-25(31)13-14-29(27)36-2)18-7-6-16-33-30(35)23-11-9-22(10-12-23)28-8-4-5-15-32-28;/h4-5,8-15,20,24,26H,3,6-7,16-19,21H2,1-2H3,(H,33,35);1H/t24-,26+;/m1./s1.
What are the key properties of N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride has a molecular weight of 526.10 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 155569198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).