[5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid

C22H21FN6O5 — CID 68564340

IUPAC[5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CC(C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1
InChIInChI=1S/C22H21FN6O5/c23-14-1-5-17(6-2-14)34-18-7-3-15(4-8-18)26-21(31)19-9-16(27-22(32)33)10-29(19)20(30)11-28-13-24-12-25-28/h1-8,12-13,16,19,27H,9-11H2,(H,26,31)(H,32,33)
InChIKeyIZAQQUNSRPGNOQ-UHFFFAOYSA-N
MW468.45 g/mol
LogP2.09
Rot. Bonds7

About [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid

[5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 68564340) has the molecular formula C22H21FN6O5 and a molecular weight of 468.45 g/mol. Its IUPAC name is [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid
PubChem CID68564340
Molecular FormulaC22H21FN6O5
Molecular Weight468.45 g/mol
Exact Mass468.16
IUPAC Name[5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CC(C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1
InChIInChI=1S/C22H21FN6O5/c23-14-1-5-17(6-2-14)34-18-7-3-15(4-8-18)26-21(31)19-9-16(27-22(32)33)10-29(19)20(30)11-28-13-24-12-25-28/h1-8,12-13,16,19,27H,9-11H2,(H,26,31)(H,32,33)
InChIKeyIZAQQUNSRPGNOQ-UHFFFAOYSA-N
XLogP2.09
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67309662
(2S,4S)-N-[4-(4-fluorophenoxy)phenyl]-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 56954244
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67010429
9H-fluoren-9-ylmethyl N-[(3S,5S)-5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
CID 86659491
N-[4-(4-fluorophenoxy)phenyl]-4-(2-phenylethyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 91288627
(2S,4R)-4-[(2-chlorophenyl)methyl]-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 46191259
N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67378924
4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67379123
N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 163783399
5-amino-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]pentanamide
CID 67010502
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-[(4-fluorophenyl)methoxy]-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanamide
CID 67010133
N-[4-(4-fluorophenoxy)phenyl]-4-[2-(2-fluoro-4-prop-2-enylphenyl)ethyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 90961892

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid (CID 68564340) is [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CC(C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)N(C(=O)Cn2cncn2)C1.
What is the InChIKey of [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is IZAQQUNSRPGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O5/c23-14-1-5-17(6-2-14)34-18-7-3-15(4-8-18)26-21(31)19-9-16(27-22(32)33)10-29(19)20(30)11-28-13-24-12-25-28/h1-8,12-13,16,19,27H,9-11H2,(H,26,31)(H,32,33).
What are the key properties of [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid?
[5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 468.45 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68564340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).