5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

C19H19FN4O3 — CID 169073301

IUPAC5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CC2)c(-c2cnc(C(=O)N[C@H]3CN[C@H](CF)C3)o2)c1
InChIInChI=1S/C19H19FN4O3/c1-21-11-2-5-16(26-14-3-4-14)15(7-11)17-10-23-19(27-17)18(25)24-13-6-12(8-20)22-9-13/h2,5,7,10,12-14,22H,3-4,6,8-9H2,(H,24,25)/t12-,13+/m0/s1
InChIKeyUFNLQUPPDVTRJB-QWHCGFSZSA-N
MW370.38 g/mol
LogP2.86
Rot. Bonds6

About 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide

5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (PubChem CID 169073301) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
PubChem CID169073301
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CC2)c(-c2cnc(C(=O)N[C@H]3CN[C@H](CF)C3)o2)c1
InChIInChI=1S/C19H19FN4O3/c1-21-11-2-5-16(26-14-3-4-14)15(7-11)17-10-23-19(27-17)18(25)24-13-6-12(8-20)22-9-13/h2,5,7,10,12-14,22H,3-4,6,8-9H2,(H,24,25)/t12-,13+/m0/s1
InChIKeyUFNLQUPPDVTRJB-QWHCGFSZSA-N
XLogP2.86
TPSA80.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide (CID 169073301) is 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is [C-]#[N+]c1ccc(OC2CC2)c(-c2cnc(C(=O)N[C@H]3CN[C@H](CF)C3)o2)c1.
What is the InChIKey of 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is UFNLQUPPDVTRJB-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-21-11-2-5-16(26-14-3-4-14)15(7-11)17-10-23-19(27-17)18(25)24-13-6-12(8-20)22-9-13/h2,5,7,10,12-14,22H,3-4,6,8-9H2,(H,24,25)/t12-,13+/m0/s1.
What are the key properties of 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide?
5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropyloxy-5-isocyanophenyl)-N-[(3R,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 169073301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).