N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide

C27H31F3N4O3S — CID 155144064

IUPACN-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESCc1cnccc1-c1cccc(C(C)N(CCCC(=O)NCCN)S(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O3S/c1-19-18-32-14-12-23(19)22-8-5-7-21(17-22)20(2)34(16-6-11-26(35)33-15-13-31)38(36,37)25-10-4-3-9-24(25)27(28,29)30/h3-5,7-10,12,14,17-18,20H,6,11,13,15-16,31H2,1-2H3,(H,33,35)
InChIKeyGFHNQSQEBJIUER-UHFFFAOYSA-N
MW548.63 g/mol
LogP4.68
Rot. Bonds11

About N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide

N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide (PubChem CID 155144064) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide
PubChem CID155144064
Molecular FormulaC27H31F3N4O3S
Molecular Weight548.63 g/mol
Exact Mass548.21
IUPAC NameN-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESCc1cnccc1-c1cccc(C(C)N(CCCC(=O)NCCN)S(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O3S/c1-19-18-32-14-12-23(19)22-8-5-7-21(17-22)20(2)34(16-6-11-26(35)33-15-13-31)38(36,37)25-10-4-3-9-24(25)27(28,29)30/h3-5,7-10,12,14,17-18,20H,6,11,13,15-16,31H2,1-2H3,(H,33,35)
InChIKeyGFHNQSQEBJIUER-UHFFFAOYSA-N
XLogP4.68
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The IUPAC name of N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide (CID 155144064) is N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The canonical SMILES for N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide is Cc1cnccc1-c1cccc(C(C)N(CCCC(=O)NCCN)S(=O)(=O)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The InChIKey is GFHNQSQEBJIUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-19-18-32-14-12-23(19)22-8-5-7-21(17-22)20(2)34(16-6-11-26(35)33-15-13-31)38(36,37)25-10-4-3-9-24(25)27(28,29)30/h3-5,7-10,12,14,17-18,20H,6,11,13,15-16,31H2,1-2H3,(H,33,35).
What are the key properties of N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide has a molecular weight of 548.63 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 155144064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).