methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate

C23H23F3N2O3 — CID 118674807

IUPACmethyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C23H23F3N2O3/c1-31-21(29)18-7-3-5-9-20(18)27-22(30)28-12-15-10-14(11-16(15)13-28)17-6-2-4-8-19(17)23(24,25)26/h2-9,14-16H,10-13H2,1H3,(H,27,30)/t14?,15-,16+
InChIKeyPNMXEROGUMTMOJ-MQVJKMGUSA-N
MW432.44 g/mol
LogP5.15
Rot. Bonds3

About methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate

methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate (PubChem CID 118674807) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate
PubChem CID118674807
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Namemethyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C23H23F3N2O3/c1-31-21(29)18-7-3-5-9-20(18)27-22(30)28-12-15-10-14(11-16(15)13-28)17-6-2-4-8-19(17)23(24,25)26/h2-9,14-16H,10-13H2,1H3,(H,27,30)/t14?,15-,16+
InChIKeyPNMXEROGUMTMOJ-MQVJKMGUSA-N
XLogP5.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 25138295
methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate
CID 67434969
tert-butyl (3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 118674798
(3aS,6aR)-N-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 176574237
methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate
CID 159388662
methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate
CID 118674740
4-[[(3aR,6aS)-5-[4-[6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-carboxy-3-pyridinyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
CID 139513761
3-amino-N-[2-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 63767129
2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylamino]-5-methoxybenzoic acid
CID 135191279
N-[2-(cyclopropylsulfonylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 118722888
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate (CID 118674807) is methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate?
The InChIKey is PNMXEROGUMTMOJ-MQVJKMGUSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-31-21(29)18-7-3-5-9-20(18)27-22(30)28-12-15-10-14(11-16(15)13-28)17-6-2-4-8-19(17)23(24,25)26/h2-9,14-16H,10-13H2,1H3,(H,27,30)/t14?,15-,16+.
What are the key properties of methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate?
methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate has a molecular weight of 432.44 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118674807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).