N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide

C24H25F3N4O3S2 — CID 90390062

IUPACN-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide
SMILESC=C(C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N(C)C)c1)N(CC)S(=O)(=O)c1cccs1
InChIInChI=1S/C24H25F3N4O3S2/c1-5-31(36(33,34)22-7-6-12-35-22)16(2)23(32)28-15-17-13-20(29-21(14-17)30(3)4)18-8-10-19(11-9-18)24(25,26)27/h6-14H,2,5,15H2,1,3-4H3,(H,28,32)
InChIKeyGPPMLFCQQPPATM-UHFFFAOYSA-N
MW538.62 g/mol
LogP4.74
Rot. Bonds9

About N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide

N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide (PubChem CID 90390062) has the molecular formula C24H25F3N4O3S2 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide
PubChem CID90390062
Molecular FormulaC24H25F3N4O3S2
Molecular Weight538.62 g/mol
Exact Mass538.13
IUPAC NameN-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide
SMILESC=C(C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N(C)C)c1)N(CC)S(=O)(=O)c1cccs1
InChIInChI=1S/C24H25F3N4O3S2/c1-5-31(36(33,34)22-7-6-12-35-22)16(2)23(32)28-15-17-13-20(29-21(14-17)30(3)4)18-8-10-19(11-9-18)24(25,26)27/h6-14H,2,5,15H2,1,3-4H3,(H,28,32)
InChIKeyGPPMLFCQQPPATM-UHFFFAOYSA-N
XLogP4.74
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide?
The IUPAC name of N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide (CID 90390062) is N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide.
What is the SMILES notation for N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide?
The canonical SMILES for N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide is C=C(C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N(C)C)c1)N(CC)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide?
The InChIKey is GPPMLFCQQPPATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3S2/c1-5-31(36(33,34)22-7-6-12-35-22)16(2)23(32)28-15-17-13-20(29-21(14-17)30(3)4)18-8-10-19(11-9-18)24(25,26)27/h6-14H,2,5,15H2,1,3-4H3,(H,28,32).
What are the key properties of N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide?
N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide has a molecular weight of 538.62 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2-[ethyl(thiophen-2-ylsulfonyl)amino]prop-2-enamide is sourced from PubChem (CID 90390062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).