N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide

C30H29Cl2F4N5O3 — CID 87488132

About N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide

N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide (PubChem CID 87488132) has the molecular formula C30H29Cl2F4N5O3 and a molecular weight of 654.49 g/mol. Its IUPAC name is N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 87488132
• Molecular Formula: C30H29Cl2F4N5O3
• Molecular Weight: 654.49 g/mol
• Exact Mass: 653.16
• IUPAC Name: N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide
• SMILES: CN1CCC(Oc2cc(N3CCCC3)ccc2C(=O)Nc2ccc(F)cc2N(C(=O)C(F)(F)F)c2ncc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C30H29Cl2F4N5O3/c1-39-12-8-21(9-13-39)44-26-16-20(40-10-2-3-11-40)5-6-22(26)28(42)38-24-7-4-19(33)15-25(24)41(29(43)30(34,35)36)27-23(32)14-18(31)17-37-27/h4-7,14-17,21H,2-3,8-13H2,1H3,(H,38,42)
• InChIKey: FJRDUZPMBXMETJ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.49
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide (CID 87488132) is N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide is CN1CCC(Oc2cc(N3CCCC3)ccc2C(=O)Nc2ccc(F)cc2N(C(=O)C(F)(F)F)c2ncc(Cl)cc2Cl)CC1.

What is the InChIKey of N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide?

The InChIKey is FJRDUZPMBXMETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F4N5O3/c1-39-12-8-21(9-13-39)44-26-16-20(40-10-2-3-11-40)5-6-22(26)28(42)38-24-7-4-19(33)15-25(24)41(29(43)30(34,35)36)27-23(32)14-18(31)17-37-27/h4-7,14-17,21H,2-3,8-13H2,1H3,(H,38,42).

What are the key properties of N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide?

N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide has a molecular weight of 654.49 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 87488132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).