N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide

C34H36F3N5O4 — CID 10122106

About N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide

N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 10122106) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 10122106
• Molecular Formula: C34H36F3N5O4
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.27
• IUPAC Name: N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide
• SMILES: COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NC(=O)C(F)(F)F
• InChI: InChI=1S/C34H36F3N5O4/c1-33(2,3)22-17-28(39-31(43)34(35,36)37)30(45-4)29(18-22)41-32(44)40-27-12-11-24(25-7-5-6-8-26(25)27)21-9-10-23(38-19-21)20-42-13-15-46-16-14-42/h5-12,17-19H,13-16,20H2,1-4H3,(H,39,43)(H2,40,41,44)
• InChIKey: VZTPVFAWGLVYSE-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide (CID 10122106) is N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide is COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NC(=O)C(F)(F)F.

What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is VZTPVFAWGLVYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O4/c1-33(2,3)22-17-28(39-31(43)34(35,36)37)30(45-4)29(18-22)41-32(44)40-27-12-11-24(25-7-5-6-8-26(25)27)21-9-10-23(38-19-21)20-42-13-15-46-16-14-42/h5-12,17-19H,13-16,20H2,1-4H3,(H,39,43)(H2,40,41,44).

What are the key properties of N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide?

N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 635.69 g/mol, XLogP of 7.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10122106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).