9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C37H37F3N4O3S — CID 162576846

IUPAC9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCOc1ccc(-c2nnc(SCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)n2C2=CC=CC(OC)C2)cc1
InChIInChI=1S/C37H37F3N4O3S/c1-46-27-19-17-25(18-20-27)33-42-43-35(44(33)26-11-10-12-28(23-26)47-2)48-22-9-3-8-21-36(34(45)41-24-37(38,39)40)31-15-6-4-13-29(31)30-14-5-7-16-32(30)36/h4-7,10-20,28H,3,8-9,21-24H2,1-2H3,(H,41,45)
InChIKeyRXTCAQRUKRMMES-UHFFFAOYSA-N
MW674.79 g/mol
LogP8.07
Rot. Bonds13

About 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 162576846) has the molecular formula C37H37F3N4O3S and a molecular weight of 674.79 g/mol. Its IUPAC name is 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID162576846
Molecular FormulaC37H37F3N4O3S
Molecular Weight674.79 g/mol
Exact Mass674.25
IUPAC Name9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCOc1ccc(-c2nnc(SCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)n2C2=CC=CC(OC)C2)cc1
InChIInChI=1S/C37H37F3N4O3S/c1-46-27-19-17-25(18-20-27)33-42-43-35(44(33)26-11-10-12-28(23-26)47-2)48-22-9-3-8-21-36(34(45)41-24-37(38,39)40)31-15-6-4-13-29(31)30-14-5-7-16-32(30)36/h4-7,10-20,28H,3,8-9,21-24H2,1-2H3,(H,41,45)
InChIKeyRXTCAQRUKRMMES-UHFFFAOYSA-N
XLogP8.07
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide with MolForge

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Related Compounds

9-[5-[[4-(3-fluorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891323
N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide
CID 22891492
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112780306
N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
CID 22891621
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
CID 22891313
ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate
CID 86594989
9-[5-[(4-hydroxy-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
CID 163987535
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78762972
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7870098
5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide
CID 42730657
N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]butyl]fluorene-9-carboxamide
CID 22891493

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 162576846) is 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is COc1ccc(-c2nnc(SCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)n2C2=CC=CC(OC)C2)cc1.
What is the InChIKey of 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is RXTCAQRUKRMMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N4O3S/c1-46-27-19-17-25(18-20-27)33-42-43-35(44(33)26-11-10-12-28(23-26)47-2)48-22-9-3-8-21-36(34(45)41-24-37(38,39)40)31-15-6-4-13-29(31)30-14-5-7-16-32(30)36/h4-7,10-20,28H,3,8-9,21-24H2,1-2H3,(H,41,45).
What are the key properties of 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 674.79 g/mol, XLogP of 8.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[[4-(5-methoxycyclohexa-1,3-dien-1-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 162576846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).