(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C26H26F4N4O3S — CID 146374948

IUPAC(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESC=N/C(=C\C(=N\C)c1ccc(C(F)(F)F)cc1)CNC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26F4N4O3S/c1-31-20(14-23(32-2)16-3-6-18(7-4-16)26(28,29)30)15-33-25(35)24-17-5-10-21(13-17)34(24)38(36,37)22-11-8-19(27)9-12-22/h3-4,6-9,11-12,14,17,21,24H,1,5,10,13,15H2,2H3,(H,33,35)/b20-14-,32-23-/t17-,21+,24-/m0/s1
InChIKeyPTTRBFTTYIVYKQ-HWKYZCPVSA-N
MW550.58 g/mol
LogP4.21
Rot. Bonds8

About (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 146374948) has the molecular formula C26H26F4N4O3S and a molecular weight of 550.58 g/mol. Its IUPAC name is (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID146374948
Molecular FormulaC26H26F4N4O3S
Molecular Weight550.58 g/mol
Exact Mass550.17
IUPAC Name(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESC=N/C(=C\C(=N\C)c1ccc(C(F)(F)F)cc1)CNC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H26F4N4O3S/c1-31-20(14-23(32-2)16-3-6-18(7-4-16)26(28,29)30)15-33-25(35)24-17-5-10-21(13-17)34(24)38(36,37)22-11-8-19(27)9-12-22/h3-4,6-9,11-12,14,17,21,24H,1,5,10,13,15H2,2H3,(H,33,35)/b20-14-,32-23-/t17-,21+,24-/m0/s1
InChIKeyPTTRBFTTYIVYKQ-HWKYZCPVSA-N
XLogP4.21
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118019610
4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 156610193
1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27052613
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118413615
ethyl (1S,3R,4R)-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86595840
1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxamide
CID 123687865
(4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide
CID 162613423
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 7925561
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 26778544
N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16829927

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 146374948) is (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is C=N/C(=C\C(=N\C)c1ccc(C(F)(F)F)cc1)CNC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PTTRBFTTYIVYKQ-HWKYZCPVSA-N. The full InChI is InChI=1S/C26H26F4N4O3S/c1-31-20(14-23(32-2)16-3-6-18(7-4-16)26(28,29)30)15-33-25(35)24-17-5-10-21(13-17)34(24)38(36,37)22-11-8-19(27)9-12-22/h3-4,6-9,11-12,14,17,21,24H,1,5,10,13,15H2,2H3,(H,33,35)/b20-14-,32-23-/t17-,21+,24-/m0/s1.
What are the key properties of (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 550.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[(Z)-2-(methylideneamino)-4-methylimino-4-[4-(trifluoromethyl)phenyl]but-2-enyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 146374948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).