N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide

C22H23F2N3O3 — CID 55834754

IUPACN-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cc(F)c(N2CCCC2)c(F)c1)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C22H23F2N3O3/c23-17-12-16(13-18(24)20(17)27-8-1-2-9-27)26-21(28)14-5-3-6-15(11-14)25-22(29)19-7-4-10-30-19/h3,5-6,11-13,19H,1-2,4,7-10H2,(H,25,29)(H,26,28)
InChIKeyOZTJBMCLQFGHCW-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.93
Rot. Bonds5

About N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide

N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 55834754) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID55834754
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC NameN-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cc(F)c(N2CCCC2)c(F)c1)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C22H23F2N3O3/c23-17-12-16(13-18(24)20(17)27-8-1-2-9-27)26-21(28)14-5-3-6-15(11-14)25-22(29)19-7-4-10-30-19/h3,5-6,11-13,19H,1-2,4,7-10H2,(H,25,29)(H,26,28)
InChIKeyOZTJBMCLQFGHCW-UHFFFAOYSA-N
XLogP3.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[3-[(3-fluoro-5-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 52511520
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634846
3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid
CID 2231825
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923
N-(3-pyrrolidin-1-ylphenyl)oxolane-2-carboxamide
CID 47255294
N-[3-[(3-ethynylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42884379
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
(2S)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 32800947
N-[3-[(3-chloro-2-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 43049754
(2S)-N-[4-[(3-fluorobenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 37396645
N-[3-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43049727
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide (CID 55834754) is N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide is O=C(Nc1cc(F)c(N2CCCC2)c(F)c1)c1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is OZTJBMCLQFGHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c23-17-12-16(13-18(24)20(17)27-8-1-2-9-27)26-21(28)14-5-3-6-15(11-14)25-22(29)19-7-4-10-30-19/h3,5-6,11-13,19H,1-2,4,7-10H2,(H,25,29)(H,26,28).
What are the key properties of N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide?
N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-difluoro-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 55834754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).