N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide

C33H39FN4O4 — CID 20600938

About N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide

N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 20600938) has the molecular formula C33H39FN4O4 and a molecular weight of 574.70 g/mol. Its IUPAC name is N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 20600938
• Molecular Formula: C33H39FN4O4
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.30
• IUPAC Name: N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: CCN(CCO)C(=O)N(Cc1ccc(C2CCCCC2C(=O)NC(C(N)=O)c2ccc(F)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C33H39FN4O4/c1-2-37(20-21-39)33(42)38(27-8-4-3-5-9-27)22-23-12-14-24(15-13-23)28-10-6-7-11-29(28)32(41)36-30(31(35)40)25-16-18-26(34)19-17-25/h3-5,8-9,12-19,28-30,39H,2,6-7,10-11,20-22H2,1H3,(H2,35,40)(H,36,41)
• InChIKey: LVDYWADWVPVUFN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide (CID 20600938) is N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide is CCN(CCO)C(=O)N(Cc1ccc(C2CCCCC2C(=O)NC(C(N)=O)c2ccc(F)cc2)cc1)c1ccccc1.

What is the InChIKey of N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is LVDYWADWVPVUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O4/c1-2-37(20-21-39)33(42)38(27-8-4-3-5-9-27)22-23-12-14-24(15-13-23)28-10-6-7-11-29(28)32(41)36-30(31(35)40)25-16-18-26(34)19-17-25/h3-5,8-9,12-19,28-30,39H,2,6-7,10-11,20-22H2,1H3,(H2,35,40)(H,36,41).

What are the key properties of N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 574.70 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20600938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).