N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide

C33H43N3O4 — CID 153485825

IUPACN-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cnn(CCO)c4)c3)CC2O)cc1C
InChIInChI=1S/C33H43N3O4/c1-22-17-25(12-14-31(22)40-2)29-13-11-27(19-30(29)38)32(35-33(39)23-7-4-3-5-8-23)26-10-6-9-24(18-26)28-20-34-36(21-28)15-16-37/h6,9-10,12,14,17-18,20-21,23,27,29-30,32,37-38H,3-5,7-8,11,13,15-16,19H2,1-2H3,(H,35,39)
InChIKeyYFFUMFNVDPPYCZ-UHFFFAOYSA-N
MW545.72 g/mol
LogP5.54
Rot. Bonds9

About N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide

N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (PubChem CID 153485825) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
PubChem CID153485825
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC NameN-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cnn(CCO)c4)c3)CC2O)cc1C
InChIInChI=1S/C33H43N3O4/c1-22-17-25(12-14-31(22)40-2)29-13-11-27(19-30(29)38)32(35-33(39)23-7-4-3-5-8-23)26-10-6-9-24(18-26)28-20-34-36(21-28)15-16-37/h6,9-10,12,14,17-18,20-21,23,27,29-30,32,37-38H,3-5,7-8,11,13,15-16,19H2,1-2H3,(H,35,39)
InChIKeyYFFUMFNVDPPYCZ-UHFFFAOYSA-N
XLogP5.54
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 153485801
N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 153485807
N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide
CID 153485874
N-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[3-[[2-(1H-imidazol-2-yl)acetyl]amino]-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 164710966
propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate
CID 162781250
N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 153485862
N-[2-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]tetrazol-5-yl]cyclohexanecarboxamide
CID 164710928
pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate
CID 176883454
methyl N-[4-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]carbamate
CID 164711006
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 3590296
4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 146510645

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (CID 153485825) is N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is COc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cnn(CCO)c4)c3)CC2O)cc1C.
What is the InChIKey of N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The InChIKey is YFFUMFNVDPPYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-22-17-25(12-14-31(22)40-2)29-13-11-27(19-30(29)38)32(35-33(39)23-7-4-3-5-8-23)26-10-6-9-24(18-26)28-20-34-36(21-28)15-16-37/h6,9-10,12,14,17-18,20-21,23,27,29-30,32,37-38H,3-5,7-8,11,13,15-16,19H2,1-2H3,(H,35,39).
What are the key properties of N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide has a molecular weight of 545.72 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 153485825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).