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

C25H28N4O4 — CID 139400511

IUPACN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C25H28N4O4/c1-33-23-12-16(19-13-26-27-14-19)9-10-21(23)25(32)29-22(15-30)17-5-4-6-18(11-17)24(31)28-20-7-2-3-8-20/h4-6,9-14,20,22,30H,2-3,7-8,15H2,1H3,(H,26,27)(H,28,31)(H,29,32)/t22-/m1/s1
InChIKeyWDKLHPSKXZBSDU-JOCHJYFZSA-N
MW448.52 g/mol
LogP3.22
Rot. Bonds8

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

N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 139400511) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
PubChem CID139400511
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(-c2cn[nH]c2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C25H28N4O4/c1-33-23-12-16(19-13-26-27-14-19)9-10-21(23)25(32)29-22(15-30)17-5-4-6-18(11-17)24(31)28-20-7-2-3-8-20/h4-6,9-14,20,22,30H,2-3,7-8,15H2,1H3,(H,26,27)(H,28,31)(H,29,32)/t22-/m1/s1
InChIKeyWDKLHPSKXZBSDU-JOCHJYFZSA-N
XLogP3.22
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.22
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-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide (CID 139400511) is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide is COc1cc(-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-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is WDKLHPSKXZBSDU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-33-23-12-16(19-13-26-27-14-19)9-10-21(23)25(32)29-22(15-30)17-5-4-6-18(11-17)24(31)28-20-7-2-3-8-20/h4-6,9-14,20,22,30H,2-3,7-8,15H2,1H3,(H,26,27)(H,28,31)(H,29,32)/t22-/m1/s1.
What are the key properties of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 448.52 g/mol, XLogP of 3.22, 8 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-methoxy-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 139400511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).