N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

C16H18ClFN2O — CID 25189699

IUPACN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cccc1C(=O)N[C@@H](C)c1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN2O/c1-10(2)20-9-5-8-14(20)16(21)19-11(3)15-12(17)6-4-7-13(15)18/h4-11H,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyNOKBGSVKUNBQOZ-NSHDSACASA-N
MW308.78 g/mol
LogP4.35
Rot. Bonds4

About N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 25189699) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID25189699
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC NameN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cccc1C(=O)N[C@@H](C)c1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFN2O/c1-10(2)20-9-5-8-14(20)16(21)19-11(3)15-12(17)6-4-7-13(15)18/h4-11H,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyNOKBGSVKUNBQOZ-NSHDSACASA-N
XLogP4.35
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 25189699) is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cccc1C(=O)N[C@@H](C)c1c(F)cccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is NOKBGSVKUNBQOZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-10(2)20-9-5-8-14(20)16(21)19-11(3)15-12(17)6-4-7-13(15)18/h4-11H,1-3H3,(H,19,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 308.78 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 25189699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).