9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate

C29H20ClF3N2O3S — CID 129078963

IUPAC9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=Cc1cnccc1Sc1c(Cl)cc(C(F)(F)F)cc1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H20ClF3N2O3S/c30-25-12-19(29(31,32)33)11-17(27(25)39-26-9-10-34-13-18(26)15-36)14-35-28(37)38-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-13,15,24H,14,16H2,(H,35,37)
InChIKeyHUWZVXOUJPUBMY-UHFFFAOYSA-N
MW569.00 g/mol
LogP7.76
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 129078963) has the molecular formula C29H20ClF3N2O3S and a molecular weight of 569.00 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID129078963
Molecular FormulaC29H20ClF3N2O3S
Molecular Weight569.00 g/mol
Exact Mass568.08
IUPAC Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=Cc1cnccc1Sc1c(Cl)cc(C(F)(F)F)cc1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H20ClF3N2O3S/c30-25-12-19(29(31,32)33)11-17(27(25)39-26-9-10-34-13-18(26)15-36)14-35-28(37)38-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-13,15,24H,14,16H2,(H,35,37)
InChIKeyHUWZVXOUJPUBMY-UHFFFAOYSA-N
XLogP7.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.00
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129098410
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079419
9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
CID 129078876
9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129078947
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079178
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate
CID 145301734
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-methoxyphenyl]methyl]carbamate
CID 129079536
9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 145301749
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate
CID 129078988
9H-fluoren-9-ylmethyl N-[[3-chloro-2-(2-formylphenyl)-4-sulfanyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 175543587
9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129079197
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-pyridinyl)prop-2-enyl]carbamate
CID 169468973

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 129078963) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate is O=Cc1cnccc1Sc1c(Cl)cc(C(F)(F)F)cc1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is HUWZVXOUJPUBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N2O3S/c30-25-12-19(29(31,32)33)11-17(27(25)39-26-9-10-34-13-18(26)15-36)14-35-28(37)38-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-13,15,24H,14,16H2,(H,35,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 569.00 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 129078963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).