2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide

C29H32F4N4O4 — CID 175740543

IUPAC2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(F)(F)F)cc(C(N)=O)c2CCN(CC)CC)c(F)c1
InChIInChI=1S/C29H32F4N4O4/c1-4-37(5-2)10-9-20-21(28(34)40)13-19(29(31,32)33)14-24(20)36-27(39)12-18-8-7-17(11-23(18)30)22-16-35-26(38)15-25(22)41-6-3/h7-8,11,13-16H,4-6,9-10,12H2,1-3H3,(H2,34,40)(H,35,38)(H,36,39)
InChIKeyQFPWSPOBWWCLKN-UHFFFAOYSA-N
MW576.59 g/mol
LogP4.76
Rot. Bonds12

About 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide

2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide (PubChem CID 175740543) has the molecular formula C29H32F4N4O4 and a molecular weight of 576.59 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide
PubChem CID175740543
Molecular FormulaC29H32F4N4O4
Molecular Weight576.59 g/mol
Exact Mass576.24
IUPAC Name2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(F)(F)F)cc(C(N)=O)c2CCN(CC)CC)c(F)c1
InChIInChI=1S/C29H32F4N4O4/c1-4-37(5-2)10-9-20-21(28(34)40)13-19(29(31,32)33)14-24(20)36-27(39)12-18-8-7-17(11-23(18)30)22-16-35-26(38)15-25(22)41-6-3/h7-8,11,13-16H,4-6,9-10,12H2,1-3H3,(H2,34,40)(H,35,38)(H,36,39)
InChIKeyQFPWSPOBWWCLKN-UHFFFAOYSA-N
XLogP4.76
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.59
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide (CID 175740543) is 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide is CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(F)(F)F)cc(C(N)=O)c2CCN(CC)CC)c(F)c1.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide?
The InChIKey is QFPWSPOBWWCLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O4/c1-4-37(5-2)10-9-20-21(28(34)40)13-19(29(31,32)33)14-24(20)36-27(39)12-18-8-7-17(11-23(18)30)22-16-35-26(38)15-25(22)41-6-3/h7-8,11,13-16H,4-6,9-10,12H2,1-3H3,(H2,34,40)(H,35,38)(H,36,39).
What are the key properties of 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide?
2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide has a molecular weight of 576.59 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175740543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).