N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide

C16H15ClF5N3O3 — CID 122513388

IUPACN-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)C(=O)N1CCC(C(=O)Nc2cc(F)c(F)c(Cl)c2)C1)C(F)(F)F
InChIInChI=1S/C16H15ClF5N3O3/c1-7(16(20,21)22)23-14(27)15(28)25-3-2-8(6-25)13(26)24-9-4-10(17)12(19)11(18)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,23,27)(H,24,26)
InChIKeyAUYPVNJJPFGLAM-UHFFFAOYSA-N
MW427.76 g/mol
LogP2.47
Rot. Bonds3

About N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide

N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide (PubChem CID 122513388) has the molecular formula C16H15ClF5N3O3 and a molecular weight of 427.76 g/mol. Its IUPAC name is N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide
PubChem CID122513388
Molecular FormulaC16H15ClF5N3O3
Molecular Weight427.76 g/mol
Exact Mass427.07
IUPAC NameN-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)C(=O)N1CCC(C(=O)Nc2cc(F)c(F)c(Cl)c2)C1)C(F)(F)F
InChIInChI=1S/C16H15ClF5N3O3/c1-7(16(20,21)22)23-14(27)15(28)25-3-2-8(6-25)13(26)24-9-4-10(17)12(19)11(18)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,23,27)(H,24,26)
InChIKeyAUYPVNJJPFGLAM-UHFFFAOYSA-N
XLogP2.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide (CID 122513388) is N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide is CC(NC(=O)C(=O)N1CCC(C(=O)Nc2cc(F)c(F)c(Cl)c2)C1)C(F)(F)F.
What is the InChIKey of N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide?
The InChIKey is AUYPVNJJPFGLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF5N3O3/c1-7(16(20,21)22)23-14(27)15(28)25-3-2-8(6-25)13(26)24-9-4-10(17)12(19)11(18)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide?
N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide has a molecular weight of 427.76 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4,5-difluorophenyl)-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122513388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).