N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide

C29H30F3N3O2S — CID 25154225

IUPACN-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H30F3N3O2S/c1-16-6-4-7-19(10-16)26-25(34-18(3)38-26)28(37)35-15-21-11-17(2)12-23(21)24(35)14-33-27(36)20-8-5-9-22(13-20)29(30,31)32/h4-10,13,17,21,23-24H,11-12,14-15H2,1-3H3,(H,33,36)/t17?,21-,23-,24+/m0/s1
InChIKeySKPXJAGOPQQJQM-DMJBVAGSSA-N
MW541.64 g/mol
LogP6.36
Rot. Bonds5

About N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide

N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 25154225) has the molecular formula C29H30F3N3O2S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID25154225
Molecular FormulaC29H30F3N3O2S
Molecular Weight541.64 g/mol
Exact Mass541.20
IUPAC NameN-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H30F3N3O2S/c1-16-6-4-7-19(10-16)26-25(34-18(3)38-26)28(37)35-15-21-11-17(2)12-23(21)24(35)14-33-27(36)20-8-5-9-22(13-20)29(30,31)32/h4-10,13,17,21,23-24H,11-12,14-15H2,1-3H3,(H,33,36)/t17?,21-,23-,24+/m0/s1
InChIKeySKPXJAGOPQQJQM-DMJBVAGSSA-N
XLogP6.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide (CID 25154225) is N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SKPXJAGOPQQJQM-DMJBVAGSSA-N. The full InChI is InChI=1S/C29H30F3N3O2S/c1-16-6-4-7-19(10-16)26-25(34-18(3)38-26)28(37)35-15-21-11-17(2)12-23(21)24(35)14-33-27(36)20-8-5-9-22(13-20)29(30,31)32/h4-10,13,17,21,23-24H,11-12,14-15H2,1-3H3,(H,33,36)/t17?,21-,23-,24+/m0/s1.
What are the key properties of N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide?
N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 541.64 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aR)-5-methyl-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25154225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).