[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid

C28H21ClF3N3O3S — CID 175250350

IUPAC[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1cc(C(F)(F)F)cc(Cl)c1Sc1nccnc1CO)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H21ClF3N3O3S/c1-35(27(37)38)24(23-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23)20-12-15(28(30,31)32)13-21(29)25(20)39-26-22(14-36)33-10-11-34-26/h2-13,23-24,36H,14H2,1H3,(H,37,38)
InChIKeyLMNKKXSVJQFAOP-UHFFFAOYSA-N
MW572.01 g/mol
LogP7.26
Rot. Bonds6

About [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid

[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid (PubChem CID 175250350) has the molecular formula C28H21ClF3N3O3S and a molecular weight of 572.01 g/mol. Its IUPAC name is [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid.

Molecular Properties

Compound Name[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid
PubChem CID175250350
Molecular FormulaC28H21ClF3N3O3S
Molecular Weight572.01 g/mol
Exact Mass571.09
IUPAC Name[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1cc(C(F)(F)F)cc(Cl)c1Sc1nccnc1CO)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H21ClF3N3O3S/c1-35(27(37)38)24(23-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23)20-12-15(28(30,31)32)13-21(29)25(20)39-26-22(14-36)33-10-11-34-26/h2-13,23-24,36H,14H2,1H3,(H,37,38)
InChIKeyLMNKKXSVJQFAOP-UHFFFAOYSA-N
XLogP7.26
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.01
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129078963
2-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118819248
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 81231058
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
CID 8852189
[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]methanol
CID 118812916
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 4856563
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(1-phenylethyl)acetamide
CID 3848305
ethyl (4S)-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26918178
ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4833094
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide
CID 87802695
[3-(2-chlorophenyl)-2-pyridinyl]methanol
CID 154672762

Frequently Asked Questions

What is the IUPAC name of [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid?
The IUPAC name of [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid (CID 175250350) is [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid.
What is the SMILES notation for [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid?
The canonical SMILES for [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid is CN(C(=O)O)C(c1cc(C(F)(F)F)cc(Cl)c1Sc1nccnc1CO)C1c2ccccc2-c2ccccc21.
What is the InChIKey of [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid?
The InChIKey is LMNKKXSVJQFAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N3O3S/c1-35(27(37)38)24(23-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23)20-12-15(28(30,31)32)13-21(29)25(20)39-26-22(14-36)33-10-11-34-26/h2-13,23-24,36H,14H2,1H3,(H,37,38).
What are the key properties of [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid?
[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid has a molecular weight of 572.01 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]-(9H-fluoren-9-yl)methyl]-methylcarbamic acid is sourced from PubChem (CID 175250350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).