N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide

C33H39N3O4 — CID 135329925

About N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide

N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 135329925) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
• PubChem CID: 135329925
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
• SMILES: O=C(C1CCC(O)CC1)N(CC1CCC(c2ccc3c(c2)OCO3)CC1)c1cccc(-c2cnn(C3CC3)c2)c1
• InChI: InChI=1S/C33H39N3O4/c37-30-13-8-24(9-14-30)33(38)35(29-3-1-2-25(16-29)27-18-34-36(20-27)28-11-12-28)19-22-4-6-23(7-5-22)26-10-15-31-32(17-26)40-21-39-31/h1-3,10,15-18,20,22-24,28,30,37H,4-9,11-14,19,21H2
• InChIKey: KAXIOQJTBCVSFY-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?

The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (CID 135329925) is N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?

The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide is O=C(C1CCC(O)CC1)N(CC1CCC(c2ccc3c(c2)OCO3)CC1)c1cccc(-c2cnn(C3CC3)c2)c1.

What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?

The InChIKey is KAXIOQJTBCVSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c37-30-13-8-24(9-14-30)33(38)35(29-3-1-2-25(16-29)27-18-34-36(20-27)28-11-12-28)19-22-4-6-23(7-5-22)26-10-15-31-32(17-26)40-21-39-31/h1-3,10,15-18,20,22-24,28,30,37H,4-9,11-14,19,21H2.

What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?

N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 541.69 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 135329925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).