[(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate

C13H14Cl2F3N3O3 — CID 68518275

IUPAC[(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCc1[nH]c(C(=O)N[C@H]2CCNC[C@@H]2OC(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C13H14Cl2F3N3O3/c1-5-8(14)9(15)10(20-5)11(22)21-6-2-3-19-4-7(6)24-12(23)13(16,17)18/h6-7,19-20H,2-4H2,1H3,(H,21,22)/t6-,7-/m0/s1
InChIKeyMALZGCQXQXGLFE-BQBZGAKWSA-N
MW388.17 g/mol
LogP2.20
Rot. Bonds3

About [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate

[(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68518275) has the molecular formula C13H14Cl2F3N3O3 and a molecular weight of 388.17 g/mol. Its IUPAC name is [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID68518275
Molecular FormulaC13H14Cl2F3N3O3
Molecular Weight388.17 g/mol
Exact Mass387.04
IUPAC Name[(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCc1[nH]c(C(=O)N[C@H]2CCNC[C@@H]2OC(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C13H14Cl2F3N3O3/c1-5-8(14)9(15)10(20-5)11(22)21-6-2-3-19-4-7(6)24-12(23)13(16,17)18/h6-7,19-20H,2-4H2,1H3,(H,21,22)/t6-,7-/m0/s1
InChIKeyMALZGCQXQXGLFE-BQBZGAKWSA-N
XLogP2.20
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate (CID 68518275) is [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate is Cc1[nH]c(C(=O)N[C@H]2CCNC[C@@H]2OC(=O)C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is MALZGCQXQXGLFE-BQBZGAKWSA-N. The full InChI is InChI=1S/C13H14Cl2F3N3O3/c1-5-8(14)9(15)10(20-5)11(22)21-6-2-3-19-4-7(6)24-12(23)13(16,17)18/h6-7,19-20H,2-4H2,1H3,(H,21,22)/t6-,7-/m0/s1.
What are the key properties of [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate?
[(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 388.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68518275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).