2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid

C26H27N3O3 — CID 56645799

IUPAC2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3ccc(Cc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C26H27N3O3/c30-25(31)17-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(32)27-24-15-14-23(28-29-24)16-18-4-2-1-3-5-18/h1-5,10-15,19-20H,6-9,16-17H2,(H,30,31)(H,27,29,32)
InChIKeyCVHIIMUGMXERPW-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.07
Rot. Bonds7

About 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56645799) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
PubChem CID56645799
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3ccc(Cc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C26H27N3O3/c30-25(31)17-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(32)27-24-15-14-23(28-29-24)16-18-4-2-1-3-5-18/h1-5,10-15,19-20H,6-9,16-17H2,(H,30,31)(H,27,29,32)
InChIKeyCVHIIMUGMXERPW-UHFFFAOYSA-N
XLogP5.07
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-carbamoylphenyl)cyclohexyl]acetic acid
CID 174637513
2-[4-(4-carbonochloridoylphenyl)cyclohexyl]acetic acid
CID 87555105
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide
CID 46852580
2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
CID 59464034
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
CID 46847261
2-[4-(4-ethylphenyl)cyclohexyl]acetic acid
CID 82295361
2-[(4-cyclopropylbenzoyl)amino]benzoic acid
CID 126822246
2-[4-[4-(2,1-benzoxazole-3-carbonylamino)phenyl]cyclohexyl]acetic acid
CID 24995152
N-(4-cyclopropylphenyl)-4-phenylbenzamide
CID 123874228
N-[6-(cyclopentylamino)pyridazin-3-yl]benzamide
CID 113038827
2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
CID 123519025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid (CID 56645799) is 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(C(=O)Nc3ccc(Cc4ccccc4)nn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is CVHIIMUGMXERPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-25(31)17-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(32)27-24-15-14-23(28-29-24)16-18-4-2-1-3-5-18/h1-5,10-15,19-20H,6-9,16-17H2,(H,30,31)(H,27,29,32).
What are the key properties of 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 429.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56645799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).