5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide

C26H13Cl3F7N3O2 — CID 122618590

IUPAC5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide
SMILESN#Cc1cc(F)ccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C26H13Cl3F7N3O2/c27-18-3-2-16(9-17(18)22(40)39-19-4-1-15(30)7-12(19)10-37)38-23(41)21-20(24(21,28)29)11-5-13(25(31,32)33)8-14(6-11)26(34,35)36/h1-9,20-21H,(H,38,41)(H,39,40)/t20-,21+/m1/s1
InChIKeyVLVBMAFRFKEWLX-RTWAWAEBSA-N
MW638.75 g/mol
LogP8.17
Rot. Bonds5

About 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide

5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide (PubChem CID 122618590) has the molecular formula C26H13Cl3F7N3O2 and a molecular weight of 638.75 g/mol. Its IUPAC name is 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide.

Molecular Properties

Compound Name5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide
PubChem CID122618590
Molecular FormulaC26H13Cl3F7N3O2
Molecular Weight638.75 g/mol
Exact Mass637.00
IUPAC Name5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide
SMILESN#Cc1cc(F)ccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C26H13Cl3F7N3O2/c27-18-3-2-16(9-17(18)22(40)39-19-4-1-15(30)7-12(19)10-37)38-23(41)21-20(24(21,28)29)11-5-13(25(31,32)33)8-14(6-11)26(34,35)36/h1-9,20-21H,(H,38,41)(H,39,40)/t20-,21+/m1/s1
InChIKeyVLVBMAFRFKEWLX-RTWAWAEBSA-N
XLogP8.17
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide with MolForge

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Related Compounds

5-[[(1R,3R)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide
CID 122617950
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
CID 122617589
2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617293
5-[[3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 134418301
N-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide
CID 165144803
2-chloro-N-(2-cyanophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617577
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122617858
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122617526
N-(2-cyano-4-fluorophenyl)-3-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618171
2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122618392
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,5-difluorophenyl)benzamide
CID 175355875
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 140860195

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide?
The IUPAC name of 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide (CID 122618590) is 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide.
What is the SMILES notation for 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide?
The canonical SMILES for 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide is N#Cc1cc(F)ccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.
What is the InChIKey of 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide?
The InChIKey is VLVBMAFRFKEWLX-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H13Cl3F7N3O2/c27-18-3-2-16(9-17(18)22(40)39-19-4-1-15(30)7-12(19)10-37)38-23(41)21-20(24(21,28)29)11-5-13(25(31,32)33)8-14(6-11)26(34,35)36/h1-9,20-21H,(H,38,41)(H,39,40)/t20-,21+/m1/s1.
What are the key properties of 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide?
5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide has a molecular weight of 638.75 g/mol, XLogP of 8.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide is sourced from PubChem (CID 122618590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).