6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C32H33F6N3O8 — CID 117076566

About 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076566) has the molecular formula C32H33F6N3O8 and a molecular weight of 701.62 g/mol. Its IUPAC name is 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076566
• Molecular Formula: C32H33F6N3O8
• Molecular Weight: 701.62 g/mol
• Exact Mass: 701.22
• IUPAC Name: 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccncc3)cc1OCCN1CCCC1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31N3O4.2C2HF3O2/c1-33-24-5-7-26-22(17-24)16-23(19-35-26)28(32)30-25-6-4-21(20-8-10-29-11-9-20)18-27(25)34-15-14-31-12-2-3-13-31;2*3-2(4,5)1(6)7/h4-11,17-18,23H,2-3,12-16,19H2,1H3,(H,30,32);2*(H,6,7)
• InChIKey: TYJSOVMYUBFDBN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 147.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117076566) is 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccncc3)cc1OCCN1CCCC1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TYJSOVMYUBFDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4.2C2HF3O2/c1-33-24-5-7-26-22(17-24)16-23(19-35-26)28(32)30-25-6-4-21(20-8-10-29-11-9-20)18-27(25)34-15-14-31-12-2-3-13-31;2*3-2(4,5)1(6)7/h4-11,17-18,23H,2-3,12-16,19H2,1H3,(H,30,32);2*(H,6,7).

What are the key properties of 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 701.62 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).