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N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide

C33H40N4O3 — CID 135329946

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCCn1cc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C#N)c4)CC3)C(=O)C3CCC(O)CC3)c2)cn1
InChIInChI=1S/C33H40N4O3/c1-3-36-22-29(20-35-36)26-5-4-6-30(18-26)37(33(39)25-11-14-31(38)15-12-25)21-23-7-9-24(10-8-23)27-13-16-32(40-2)28(17-27)19-34/h4-6,13,16-18,20,22-25,31,38H,3,7-12,14-15,21H2,1-2H3
InChIKeyGBGWXZSKWIMHFY-UHFFFAOYSA-N
MW540.71 g/mol
LogP6.31
Rot. Bonds8

About N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide

N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 135329946) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
PubChem CID135329946
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC NameN-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCCn1cc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C#N)c4)CC3)C(=O)C3CCC(O)CC3)c2)cn1
InChIInChI=1S/C33H40N4O3/c1-3-36-22-29(20-35-36)26-5-4-6-30(18-26)37(33(39)25-11-14-31(38)15-12-25)21-23-7-9-24(10-8-23)27-13-16-32(40-2)28(17-27)19-34/h4-6,13,16-18,20,22-25,31,38H,3,7-12,14-15,21H2,1-2H3
InChIKeyGBGWXZSKWIMHFY-UHFFFAOYSA-N
XLogP6.31
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (CID 135329946) is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide is CCn1cc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C#N)c4)CC3)C(=O)C3CCC(O)CC3)c2)cn1.
What is the InChIKey of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is GBGWXZSKWIMHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-3-36-22-29(20-35-36)26-5-4-6-30(18-26)37(33(39)25-11-14-31(38)15-12-25)21-23-7-9-24(10-8-23)27-13-16-32(40-2)28(17-27)19-34/h4-6,13,16-18,20,22-25,31,38H,3,7-12,14-15,21H2,1-2H3.
What are the key properties of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 540.71 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-ethylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 135329946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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