N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane

C25H29F5N4OS — CID 144826613

IUPACN-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane
SMILESCC.N/C(=C\C=C(/N)C(F)(F)F)c1ccc(F)c(CNC(=O)C2CCCN2Sc2ccc(F)cc2)c1
InChIInChI=1S/C23H23F5N4OS.C2H6/c24-16-4-6-17(7-5-16)34-32-11-1-2-20(32)22(33)31-13-15-12-14(3-8-18(15)25)19(29)9-10-21(30)23(26,27)28;1-2/h3-10,12,20H,1-2,11,13,29-30H2,(H,31,33);1-2H3/b19-9-,21-10-;
InChIKeyWNDWRTURHZUFAQ-AKAHUDGPSA-N
MW528.59 g/mol
LogP5.48
Rot. Bonds7

About N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane

N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane (PubChem CID 144826613) has the molecular formula C25H29F5N4OS and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane
PubChem CID144826613
Molecular FormulaC25H29F5N4OS
Molecular Weight528.59 g/mol
Exact Mass528.20
IUPAC NameN-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane
SMILESCC.N/C(=C\C=C(/N)C(F)(F)F)c1ccc(F)c(CNC(=O)C2CCCN2Sc2ccc(F)cc2)c1
InChIInChI=1S/C23H23F5N4OS.C2H6/c24-16-4-6-17(7-5-16)34-32-11-1-2-20(32)22(33)31-13-15-12-14(3-8-18(15)25)19(29)9-10-21(30)23(26,27)28;1-2/h3-10,12,20H,1-2,11,13,29-30H2,(H,31,33);1-2H3/b19-9-,21-10-;
InChIKeyWNDWRTURHZUFAQ-AKAHUDGPSA-N
XLogP5.48
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane with MolForge

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Related Compounds

1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine
CID 143462197
1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 123710348
N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-cyanophenyl)sulfanylpyrrolidine-2-carboxamide
CID 144826646
1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 47162787
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9401319
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110319170
(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94589040
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
1-[3-[(4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 75592631
(2R)-N-[(2-fluoro-5-methylphenyl)methyl]-1-[(3S)-piperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 138479633
N-[(1-methylindol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110371599
2-amino-N-[(2,5-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 64823086

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane?
The IUPAC name of N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane (CID 144826613) is N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane?
The canonical SMILES for N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane is CC.N/C(=C\C=C(/N)C(F)(F)F)c1ccc(F)c(CNC(=O)C2CCCN2Sc2ccc(F)cc2)c1.
What is the InChIKey of N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane?
The InChIKey is WNDWRTURHZUFAQ-AKAHUDGPSA-N. The full InChI is InChI=1S/C23H23F5N4OS.C2H6/c24-16-4-6-17(7-5-16)34-32-11-1-2-20(32)22(33)31-13-15-12-14(3-8-18(15)25)19(29)9-10-21(30)23(26,27)28;1-2/h3-10,12,20H,1-2,11,13,29-30H2,(H,31,33);1-2H3/b19-9-,21-10-;.
What are the key properties of N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane?
N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane has a molecular weight of 528.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 144826613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).