N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide

C26H30N4O4 — CID 139400395

IUPACN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCCOc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H30N4O4/c1-2-34-24-13-17(20-14-27-28-15-20)10-11-22(24)26(33)30-23(16-31)18-6-5-7-19(12-18)25(32)29-21-8-3-4-9-21/h5-7,10-15,21,23,31H,2-4,8-9,16H2,1H3,(H,27,28)(H,29,32)(H,30,33)/t23-/m1/s1
InChIKeyREYAQONLFHWNSJ-HSZRJFAPSA-N
MW462.55 g/mol
LogP3.61
Rot. Bonds9

About N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide

N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 139400395) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide
PubChem CID139400395
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCCOc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H30N4O4/c1-2-34-24-13-17(20-14-27-28-15-20)10-11-22(24)26(33)30-23(16-31)18-6-5-7-19(12-18)25(32)29-21-8-3-4-9-21/h5-7,10-15,21,23,31H,2-4,8-9,16H2,1H3,(H,27,28)(H,29,32)(H,30,33)/t23-/m1/s1
InChIKeyREYAQONLFHWNSJ-HSZRJFAPSA-N
XLogP3.61
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide (CID 139400395) is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide is CCOc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1.
What is the InChIKey of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is REYAQONLFHWNSJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-2-34-24-13-17(20-14-27-28-15-20)10-11-22(24)26(33)30-23(16-31)18-6-5-7-19(12-18)25(32)29-21-8-3-4-9-21/h5-7,10-15,21,23,31H,2-4,8-9,16H2,1H3,(H,27,28)(H,29,32)(H,30,33)/t23-/m1/s1.
What are the key properties of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 462.55 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-ethoxy-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 139400395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).