N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide

C32H36FN5O2 — CID 123252487

IUPACN-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNc1ccc(C2=NCCN2)cc1)c1cccc(F)c1
InChIInChI=1S/C32H36FN5O2/c1-22-8-5-6-13-28(22)30(32(40)37-26-10-3-2-4-11-26)38(27-12-7-9-24(33)20-27)29(39)21-36-25-16-14-23(15-17-25)31-34-18-19-35-31/h5-9,12-17,20,26,30,36H,2-4,10-11,18-19,21H2,1H3,(H,34,35)(H,37,40)
InChIKeyIBWKWXBNKRIOAC-UHFFFAOYSA-N
MW541.67 g/mol
LogP5.12
Rot. Bonds9

About N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide

N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide (PubChem CID 123252487) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide
PubChem CID123252487
Molecular FormulaC32H36FN5O2
Molecular Weight541.67 g/mol
Exact Mass541.29
IUPAC NameN-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNc1ccc(C2=NCCN2)cc1)c1cccc(F)c1
InChIInChI=1S/C32H36FN5O2/c1-22-8-5-6-13-28(22)30(32(40)37-26-10-3-2-4-11-26)38(27-12-7-9-24(33)20-27)29(39)21-36-25-16-14-23(15-17-25)31-34-18-19-35-31/h5-9,12-17,20,26,30,36H,2-4,10-11,18-19,21H2,1H3,(H,34,35)(H,37,40)
InChIKeyIBWKWXBNKRIOAC-UHFFFAOYSA-N
XLogP5.12
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide?
The IUPAC name of N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide (CID 123252487) is N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide is Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNc1ccc(C2=NCCN2)cc1)c1cccc(F)c1.
What is the InChIKey of N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide?
The InChIKey is IBWKWXBNKRIOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O2/c1-22-8-5-6-13-28(22)30(32(40)37-26-10-3-2-4-11-26)38(27-12-7-9-24(33)20-27)29(39)21-36-25-16-14-23(15-17-25)31-34-18-19-35-31/h5-9,12-17,20,26,30,36H,2-4,10-11,18-19,21H2,1H3,(H,34,35)(H,37,40).
What are the key properties of N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide?
N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide has a molecular weight of 541.67 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]acetyl]-3-fluoroanilino)-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 123252487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).