N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

C31H28F3N5O3S — CID 162651508

IUPACN-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C31H28F3N5O3S/c1-42-25-10-5-9-22(19-25)28-29(39-30(38-28)21-7-3-2-4-8-21)23-15-18-36-27(20-23)35-16-6-17-37-43(40,41)26-13-11-24(12-14-26)31(32,33)34/h2-5,7-15,18-20,37H,6,16-17H2,1H3,(H,35,36)(H,38,39)
InChIKeyGZUVQVCRNRBRMN-UHFFFAOYSA-N
MW607.66 g/mol
LogP6.61
Rot. Bonds11

About N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 162651508) has the molecular formula C31H28F3N5O3S and a molecular weight of 607.66 g/mol. Its IUPAC name is N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID162651508
Molecular FormulaC31H28F3N5O3S
Molecular Weight607.66 g/mol
Exact Mass607.19
IUPAC NameN-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C31H28F3N5O3S/c1-42-25-10-5-9-22(19-25)28-29(39-30(38-28)21-7-3-2-4-8-21)23-15-18-36-27(20-23)35-16-6-17-37-43(40,41)26-13-11-24(12-14-26)31(32,33)34/h2-5,7-15,18-20,37H,6,16-17H2,1H3,(H,35,36)(H,38,39)
InChIKeyGZUVQVCRNRBRMN-UHFFFAOYSA-N
XLogP6.61
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 162651508) is N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GZUVQVCRNRBRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O3S/c1-42-25-10-5-9-22(19-25)28-29(39-30(38-28)21-7-3-2-4-8-21)23-15-18-36-27(20-23)35-16-6-17-37-43(40,41)26-13-11-24(12-14-26)31(32,33)34/h2-5,7-15,18-20,37H,6,16-17H2,1H3,(H,35,36)(H,38,39).
What are the key properties of N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 607.66 g/mol, XLogP of 6.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162651508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).