4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide

C12H17F3N2O2 — CID 126819436

IUPAC4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide
SMILESCc1c[nH]cc1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-6(2)9(10(18)12(13,14)15)17-11(19)8-5-16-4-7(8)3/h4-6,9-10,16,18H,1-3H3,(H,17,19)/t9-,10-/m0/s1
InChIKeyJPILLFKKVUVVJM-UWVGGRQHSA-N
MW278.27 g/mol
LogP2.00
Rot. Bonds4

About 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide

4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide (PubChem CID 126819436) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide
PubChem CID126819436
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide
SMILESCc1c[nH]cc1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-6(2)9(10(18)12(13,14)15)17-11(19)8-5-16-4-7(8)3/h4-6,9-10,16,18H,1-3H3,(H,17,19)/t9-,10-/m0/s1
InChIKeyJPILLFKKVUVVJM-UWVGGRQHSA-N
XLogP2.00
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide (CID 126819436) is 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide is Cc1c[nH]cc1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F.
What is the InChIKey of 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is JPILLFKKVUVVJM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-6(2)9(10(18)12(13,14)15)17-11(19)8-5-16-4-7(8)3/h4-6,9-10,16,18H,1-3H3,(H,17,19)/t9-,10-/m0/s1.
What are the key properties of 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide?
4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 126819436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).