N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide

C33H34N6O3 — CID 138585013

IUPACN-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide
SMILESCc1nnc(-c2cccc(-n3ccc(N(C(=O)c4cccc(O)c4)C4CCC(N(C)Cc5ccccc5)CC4)n3)c2)o1
InChIInChI=1S/C33H34N6O3/c1-23-34-35-32(42-23)25-10-6-12-29(20-25)38-19-18-31(36-38)39(33(41)26-11-7-13-30(40)21-26)28-16-14-27(15-17-28)37(2)22-24-8-4-3-5-9-24/h3-13,18-21,27-28,40H,14-17,22H2,1-2H3
InChIKeyQVXIKBDHBZZDCM-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.03
Rot. Bonds8

About N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide

N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide (PubChem CID 138585013) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide
PubChem CID138585013
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC NameN-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide
SMILESCc1nnc(-c2cccc(-n3ccc(N(C(=O)c4cccc(O)c4)C4CCC(N(C)Cc5ccccc5)CC4)n3)c2)o1
InChIInChI=1S/C33H34N6O3/c1-23-34-35-32(42-23)25-10-6-12-29(20-25)38-19-18-31(36-38)39(33(41)26-11-7-13-30(40)21-26)28-16-14-27(15-17-28)37(2)22-24-8-4-3-5-9-24/h3-13,18-21,27-28,40H,14-17,22H2,1-2H3
InChIKeyQVXIKBDHBZZDCM-UHFFFAOYSA-N
XLogP6.03
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide (CID 138585013) is N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide is Cc1nnc(-c2cccc(-n3ccc(N(C(=O)c4cccc(O)c4)C4CCC(N(C)Cc5ccccc5)CC4)n3)c2)o1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide?
The InChIKey is QVXIKBDHBZZDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-23-34-35-32(42-23)25-10-6-12-29(20-25)38-19-18-31(36-38)39(33(41)26-11-7-13-30(40)21-26)28-16-14-27(15-17-28)37(2)22-24-8-4-3-5-9-24/h3-13,18-21,27-28,40H,14-17,22H2,1-2H3.
What are the key properties of N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide?
N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide has a molecular weight of 562.67 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]cyclohexyl]-3-hydroxy-N-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 138585013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).