1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide

C40H45F3N6O4 — CID 123772078

About 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide

1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 123772078) has the molecular formula C40H45F3N6O4 and a molecular weight of 730.83 g/mol. Its IUPAC name is 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
• PubChem CID: 123772078
• Molecular Formula: C40H45F3N6O4
• Molecular Weight: 730.83 g/mol
• Exact Mass: 730.35
• IUPAC Name: 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCCC3CO)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C40H45F3N6O4/c1-4-48(5-2)32-14-15-35(46-38(52)28-10-7-11-30(22-28)39(53)47(3)19-20-49-18-8-13-33(49)26-50)34(24-32)36-23-29(16-17-44-36)37(51)45-25-27-9-6-12-31(21-27)40(41,42)43/h6-7,9-12,14-17,21-24,33,50H,4-5,8,13,18-20,25-26H2,1-3H3,(H,45,51)(H,46,52)
• InChIKey: BXLIKGBVXXZHOR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.83
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide (CID 123772078) is 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCCC3CO)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

The InChIKey is BXLIKGBVXXZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N6O4/c1-4-48(5-2)32-14-15-35(46-38(52)28-10-7-11-30(22-28)39(53)47(3)19-20-49-18-8-13-33(49)26-50)34(24-32)36-23-29(16-17-44-36)37(51)45-25-27-9-6-12-31(21-27)40(41,42)43/h6-7,9-12,14-17,21-24,33,50H,4-5,8,13,18-20,25-26H2,1-3H3,(H,45,51)(H,46,52).

What are the key properties of 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide?

1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 730.83 g/mol, XLogP of 6.32, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 123772078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).