(3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride

C22H24ClF2N3 — CID 44523564

IUPAC(3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride
SMILESCl.N[C@@H](CCNCc1ccc(-c2cccnc2)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N3.ClH/c23-21-8-5-17(13-22(21)24)12-20(25)9-11-27-14-16-3-6-18(7-4-16)19-2-1-10-26-15-19;/h1-8,10,13,15,20,27H,9,11-12,14,25H2;1H/t20-;/m0./s1
InChIKeyNUSLLBWVDJTBJY-BDQAORGHSA-N
MW403.90 g/mol
LogP4.50
Rot. Bonds8

About (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride

(3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride (PubChem CID 44523564) has the molecular formula C22H24ClF2N3 and a molecular weight of 403.90 g/mol. Its IUPAC name is (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride
PubChem CID44523564
Molecular FormulaC22H24ClF2N3
Molecular Weight403.90 g/mol
Exact Mass403.16
IUPAC Name(3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride
SMILESCl.N[C@@H](CCNCc1ccc(-c2cccnc2)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N3.ClH/c23-21-8-5-17(13-22(21)24)12-20(25)9-11-27-14-16-3-6-18(7-4-16)19-2-1-10-26-15-19;/h1-8,10,13,15,20,27H,9,11-12,14,25H2;1H/t20-;/m0./s1
InChIKeyNUSLLBWVDJTBJY-BDQAORGHSA-N
XLogP4.50
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride?
The IUPAC name of (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride (CID 44523564) is (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride.
What is the SMILES notation for (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride?
The canonical SMILES for (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride is Cl.N[C@@H](CCNCc1ccc(-c2cccnc2)cc1)Cc1ccc(F)c(F)c1.
What is the InChIKey of (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride?
The InChIKey is NUSLLBWVDJTBJY-BDQAORGHSA-N. The full InChI is InChI=1S/C22H23F2N3.ClH/c23-21-8-5-17(13-22(21)24)12-20(25)9-11-27-14-16-3-6-18(7-4-16)19-2-1-10-26-15-19;/h1-8,10,13,15,20,27H,9,11-12,14,25H2;1H/t20-;/m0./s1.
What are the key properties of (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride?
(3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride has a molecular weight of 403.90 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3,4-difluorophenyl)-1-N-[(4-pyridin-3-ylphenyl)methyl]butane-1,3-diamine;hydrochloride is sourced from PubChem (CID 44523564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).