[2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate

C26H31F3N2O3S — CID 167246564

IUPAC[2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate
SMILESCc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1SC1C(C)CCC1CC(C)COC(=O)CN
InChIInChI=1S/C26H31F3N2O3S/c1-14(13-34-23(32)12-30)8-17-6-5-16(3)25(17)35-22-9-18(7-4-15(22)2)26(33)31-19-10-20(27)24(29)21(28)11-19/h4,7,9-11,14,16-17,25H,5-6,8,12-13,30H2,1-3H3,(H,31,33)
InChIKeyGMIWDHJHQURFCI-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.70
Rot. Bonds9

About [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate

[2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate (PubChem CID 167246564) has the molecular formula C26H31F3N2O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate
PubChem CID167246564
Molecular FormulaC26H31F3N2O3S
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC Name[2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate
SMILESCc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1SC1C(C)CCC1CC(C)COC(=O)CN
InChIInChI=1S/C26H31F3N2O3S/c1-14(13-34-23(32)12-30)8-17-6-5-16(3)25(17)35-22-9-18(7-4-15(22)2)26(33)31-19-10-20(27)24(29)21(28)11-19/h4,7,9-11,14,16-17,25H,5-6,8,12-13,30H2,1-3H3,(H,31,33)
InChIKeyGMIWDHJHQURFCI-UHFFFAOYSA-N
XLogP5.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-amino-2-methylpropyl)-5-methylcyclopentyl]sulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 167246494
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425274
4-chloro-3-[2-[3-(dimethylamino)-2-methylpropyl]-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366547
4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247023
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;ethynylbenzene
CID 145366686
4-chloro-3-[2,3-dimethyl-5-[(3E)-2-methyl-3-[(2-methylpropan-2-yl)oxyimino]propyl]cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366747
3-amino-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62809093
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
CID 145366739
3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146302503
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate?
The IUPAC name of [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate (CID 167246564) is [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate.
What is the SMILES notation for [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate?
The canonical SMILES for [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate is Cc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1SC1C(C)CCC1CC(C)COC(=O)CN.
What is the InChIKey of [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate?
The InChIKey is GMIWDHJHQURFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3S/c1-14(13-34-23(32)12-30)8-17-6-5-16(3)25(17)35-22-9-18(7-4-15(22)2)26(33)31-19-10-20(27)24(29)21(28)11-19/h4,7,9-11,14,16-17,25H,5-6,8,12-13,30H2,1-3H3,(H,31,33).
What are the key properties of [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate?
[2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate has a molecular weight of 508.61 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[3-methyl-2-[2-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclopentyl]propyl] 2-aminoacetate is sourced from PubChem (CID 167246564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).