N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C35H47N3O3 — CID 135329912

IUPACN-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C
InChIInChI=1S/C35H47N3O3/c1-24-19-29(15-18-33(24)41-5)26-11-9-25(10-12-26)22-37(34(40)27-13-16-32(39)17-14-27)31-8-6-7-28(20-31)30-21-36-38(23-30)35(2,3)4/h6-8,15,18-21,23,25-27,32,39H,9-14,16-17,22H2,1-5H3
InChIKeyBJUGEISHXAFTHV-UHFFFAOYSA-N
MW557.78 g/mol
LogP7.48
Rot. Bonds7

About N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135329912) has the molecular formula C35H47N3O3 and a molecular weight of 557.78 g/mol. Its IUPAC name is N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID135329912
Molecular FormulaC35H47N3O3
Molecular Weight557.78 g/mol
Exact Mass557.36
IUPAC NameN-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C
InChIInChI=1S/C35H47N3O3/c1-24-19-29(15-18-33(24)41-5)26-11-9-25(10-12-26)22-37(34(40)27-13-16-32(39)17-14-27)31-8-6-7-28(20-31)30-21-36-38(23-30)35(2,3)4/h6-8,15,18-21,23,25-27,32,39H,9-14,16-17,22H2,1-5H3
InChIKeyBJUGEISHXAFTHV-UHFFFAOYSA-N
XLogP7.48
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135329912) is N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C.
What is the InChIKey of N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is BJUGEISHXAFTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O3/c1-24-19-29(15-18-33(24)41-5)26-11-9-25(10-12-26)22-37(34(40)27-13-16-32(39)17-14-27)31-8-6-7-28(20-31)30-21-36-38(23-30)35(2,3)4/h6-8,15,18-21,23,25-27,32,39H,9-14,16-17,22H2,1-5H3.
What are the key properties of N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 557.78 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).