N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

C24H29F3N4O3S — CID 58638699

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N4O3S/c1-30(16-12-18-8-10-19(11-9-18)23-28-13-14-29-23)22(32)7-4-15-31(2)35(33,34)21-6-3-5-20(17-21)24(25,26)27/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,28,29)
InChIKeyFURMCLXNGGIJGA-UHFFFAOYSA-N
MW510.58 g/mol
LogP3.16
Rot. Bonds10

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (PubChem CID 58638699) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
PubChem CID58638699
Molecular FormulaC24H29F3N4O3S
Molecular Weight510.58 g/mol
Exact Mass510.19
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N4O3S/c1-30(16-12-18-8-10-19(11-9-18)23-28-13-14-29-23)22(32)7-4-15-31(2)35(33,34)21-6-3-5-20(17-21)24(25,26)27/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,28,29)
InChIKeyFURMCLXNGGIJGA-UHFFFAOYSA-N
XLogP3.16
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (CID 58638699) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The InChIKey is FURMCLXNGGIJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c1-30(16-12-18-8-10-19(11-9-18)23-28-13-14-29-23)22(32)7-4-15-31(2)35(33,34)21-6-3-5-20(17-21)24(25,26)27/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,28,29).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide has a molecular weight of 510.58 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 58638699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).