3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide

C38H40F4N4O5 — CID 163362811

IUPAC3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(OCc2ccc(OC)cc2)ncc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CCC[C@H]3C)cc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C38H40F4N4O5/c1-4-50-34-21-36(51-23-25-7-11-31(49-3)12-8-25)44-22-32(34)26-9-10-27(33(39)18-26)19-35(47)45-30-17-28(16-29(20-30)38(40,41)42)37(48)43-13-15-46-14-5-6-24(46)2/h7-12,16-18,20-22,24H,4-6,13-15,19,23H2,1-3H3,(H,43,48)(H,45,47)/t24-/m1/s1
InChIKeyVQFFAEHUELHIOK-XMMPIXPASA-N
MW708.75 g/mol
LogP7.29
Rot. Bonds14

About 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide

3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 163362811) has the molecular formula C38H40F4N4O5 and a molecular weight of 708.75 g/mol. Its IUPAC name is 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID163362811
Molecular FormulaC38H40F4N4O5
Molecular Weight708.75 g/mol
Exact Mass708.29
IUPAC Name3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(OCc2ccc(OC)cc2)ncc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CCC[C@H]3C)cc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C38H40F4N4O5/c1-4-50-34-21-36(51-23-25-7-11-31(49-3)12-8-25)44-22-32(34)26-9-10-27(33(39)18-26)19-35(47)45-30-17-28(16-29(20-30)38(40,41)42)37(48)43-13-15-46-14-5-6-24(46)2/h7-12,16-18,20-22,24H,4-6,13-15,19,23H2,1-3H3,(H,43,48)(H,45,47)/t24-/m1/s1
InChIKeyVQFFAEHUELHIOK-XMMPIXPASA-N
XLogP7.29
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 163362811) is 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide is CCOc1cc(OCc2ccc(OC)cc2)ncc1-c1ccc(CC(=O)Nc2cc(C(=O)NCCN3CCC[C@H]3C)cc(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is VQFFAEHUELHIOK-XMMPIXPASA-N. The full InChI is InChI=1S/C38H40F4N4O5/c1-4-50-34-21-36(51-23-25-7-11-31(49-3)12-8-25)44-22-32(34)26-9-10-27(33(39)18-26)19-35(47)45-30-17-28(16-29(20-30)38(40,41)42)37(48)43-13-15-46-14-5-6-24(46)2/h7-12,16-18,20-22,24H,4-6,13-15,19,23H2,1-3H3,(H,43,48)(H,45,47)/t24-/m1/s1.
What are the key properties of 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 708.75 g/mol, XLogP of 7.29, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]acetyl]amino]-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163362811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).