methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate

C24H24ClF3N2O3S — CID 130402439

IUPACmethyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate
SMILESCOC(=O)NC1C2CC(Sc3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)C[C@@H]1[C@@H](C)C2
InChIInChI=1S/C24H24ClF3N2O3S/c1-11-5-13-6-15(10-16(11)22(13)30-24(32)33-2)34-20-7-12(3-4-17(20)25)23(31)29-14-8-18(26)21(28)19(27)9-14/h3-4,7-9,11,13,15-16,22H,5-6,10H2,1-2H3,(H,29,31)(H,30,32)/t11-,13?,15?,16+,22?/m0/s1
InChIKeyGNADAKRCHHYGEG-LCKFKFDASA-N
MW512.98 g/mol
LogP6.26
Rot. Bonds5

About methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate

methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate (PubChem CID 130402439) has the molecular formula C24H24ClF3N2O3S and a molecular weight of 512.98 g/mol. Its IUPAC name is methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate
PubChem CID130402439
Molecular FormulaC24H24ClF3N2O3S
Molecular Weight512.98 g/mol
Exact Mass512.11
IUPAC Namemethyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate
SMILESCOC(=O)NC1C2CC(Sc3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)C[C@@H]1[C@@H](C)C2
InChIInChI=1S/C24H24ClF3N2O3S/c1-11-5-13-6-15(10-16(11)22(13)30-24(32)33-2)34-20-7-12(3-4-17(20)25)23(31)29-14-8-18(26)21(28)19(27)9-14/h3-4,7-9,11,13,15-16,22H,5-6,10H2,1-2H3,(H,29,31)(H,30,32)/t11-,13?,15?,16+,22?/m0/s1
InChIKeyGNADAKRCHHYGEG-LCKFKFDASA-N
XLogP6.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate with MolForge

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Related Compounds

4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
4-chloro-3-[[(5S)-8-hydroxy-8-(1-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402393
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
CID 130397597
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402316
4-chloro-3-[2-methyl-4-[2-methyl-3-(methylamino)propyl]cyclobutyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366503
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425274
4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247023
3-[(5'S)-3-acetyl-2,2-dimethylspiro[1,3-oxazolidine-5,8'-bicyclo[3.2.1]octane]-3'-yl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 130402301

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate?
The IUPAC name of methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate (CID 130402439) is methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate.
What is the SMILES notation for methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate?
The canonical SMILES for methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate is COC(=O)NC1C2CC(Sc3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)C[C@@H]1[C@@H](C)C2.
What is the InChIKey of methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate?
The InChIKey is GNADAKRCHHYGEG-LCKFKFDASA-N. The full InChI is InChI=1S/C24H24ClF3N2O3S/c1-11-5-13-6-15(10-16(11)22(13)30-24(32)33-2)34-20-7-12(3-4-17(20)25)23(31)29-14-8-18(26)21(28)19(27)9-14/h3-4,7-9,11,13,15-16,22H,5-6,10H2,1-2H3,(H,29,31)(H,30,32)/t11-,13?,15?,16+,22?/m0/s1.
What are the key properties of methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate?
methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate has a molecular weight of 512.98 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate is sourced from PubChem (CID 130402439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).