5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

C23H22Cl2F2N4O4 — CID 174982948

About 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 174982948) has the molecular formula C23H22Cl2F2N4O4 and a molecular weight of 527.36 g/mol. Its IUPAC name is 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 174982948
• Molecular Formula: C23H22Cl2F2N4O4
• Molecular Weight: 527.36 g/mol
• Exact Mass: 526.10
• IUPAC Name: 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
• SMILES: CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1c(Cl)cncc1Cl
• InChI: InChI=1S/C23H22Cl2F2N4O4/c1-11(28)20-19(21(32)30-7-14-15(24)8-29-9-16(14)25)31-22(35-20)13-4-5-17(34-23(26)27)18(6-13)33-10-12-2-3-12/h4-6,8-9,11-12,23H,2-3,7,10,28H2,1H3,(H,30,32)
• InChIKey: ZCQHLMWBUHAZMF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 112.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.36
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 174982948) is 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is CC(N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1c(Cl)cncc1Cl.

What is the InChIKey of 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is ZCQHLMWBUHAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N4O4/c1-11(28)20-19(21(32)30-7-14-15(24)8-29-9-16(14)25)31-22(35-20)13-4-5-17(34-23(26)27)18(6-13)33-10-12-2-3-12/h4-6,8-9,11-12,23H,2-3,7,10,28H2,1H3,(H,30,32).

What are the key properties of 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?

5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 527.36 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 174982948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).