2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid

C24H25N5O5 — CID 127043478

IUPAC2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cccc(NC(=O)C3CCCN(C(=O)OCc4ccccc4)C3)c2)nn1
InChIInChI=1S/C24H25N5O5/c30-22(31)15-29-14-21(26-27-29)18-8-4-10-20(12-18)25-23(32)19-9-5-11-28(13-19)24(33)34-16-17-6-2-1-3-7-17/h1-4,6-8,10,12,14,19H,5,9,11,13,15-16H2,(H,25,32)(H,30,31)
InChIKeyBKUZECOHNGWTDM-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.02
Rot. Bonds7

About 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid

2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid (PubChem CID 127043478) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid
PubChem CID127043478
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cccc(NC(=O)C3CCCN(C(=O)OCc4ccccc4)C3)c2)nn1
InChIInChI=1S/C24H25N5O5/c30-22(31)15-29-14-21(26-27-29)18-8-4-10-20(12-18)25-23(32)19-9-5-11-28(13-19)24(33)34-16-17-6-2-1-3-7-17/h1-4,6-8,10,12,14,19H,5,9,11,13,15-16H2,(H,25,32)(H,30,31)
InChIKeyBKUZECOHNGWTDM-UHFFFAOYSA-N
XLogP3.02
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678535
benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678534
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
1-N-[3-(1-methyltetrazol-5-yl)phenyl]-3-N-phenylpiperidine-1,3-dicarboxamide
CID 47033241
(3S)-1-N-phenyl-3-N-phenylmethoxypiperidine-1,3-dicarboxamide
CID 32578740
tert-butyl 3-[[3-[(4-phenylphenyl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 25223091
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
2-methylpropyl 3-(phenylcarbamoyl)piperidine-1-carboxylate
CID 68757198
2-[3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119352027
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
1-(2-amino-2-oxoethyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 131935611
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid (CID 127043478) is 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2cccc(NC(=O)C3CCCN(C(=O)OCc4ccccc4)C3)c2)nn1.
What is the InChIKey of 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid?
The InChIKey is BKUZECOHNGWTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c30-22(31)15-29-14-21(26-27-29)18-8-4-10-20(12-18)25-23(32)19-9-5-11-28(13-19)24(33)34-16-17-6-2-1-3-7-17/h1-4,6-8,10,12,14,19H,5,9,11,13,15-16H2,(H,25,32)(H,30,31).
What are the key properties of 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid?
2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid has a molecular weight of 463.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 127043478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).