8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide

C29H23F8N3O4 — CID 168823538

IUPAC8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C(F)(F)F)cnc12
InChIInChI=1S/C29H23F8N3O4/c1-26(2,42)19-11-21(40-24(22(19)31)14-4-6-18(30)7-5-14)27(43,29(35,36)37)13-39-25(41)16-8-15-9-17(28(32,33)34)12-38-23(15)20(10-16)44-3/h4-12,42-43H,13H2,1-3H3,(H,39,41)/t27-/m0/s1
InChIKeyKJZPGXHUNAGPNQ-MHZLTWQESA-N
MW629.50 g/mol
LogP6.01
Rot. Bonds7

About 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide

8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide (PubChem CID 168823538) has the molecular formula C29H23F8N3O4 and a molecular weight of 629.50 g/mol. Its IUPAC name is 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide
PubChem CID168823538
Molecular FormulaC29H23F8N3O4
Molecular Weight629.50 g/mol
Exact Mass629.16
IUPAC Name8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C(F)(F)F)cnc12
InChIInChI=1S/C29H23F8N3O4/c1-26(2,42)19-11-21(40-24(22(19)31)14-4-6-18(30)7-5-14)27(43,29(35,36)37)13-39-25(41)16-8-15-9-17(28(32,33)34)12-38-23(15)20(10-16)44-3/h4-12,42-43H,13H2,1-3H3,(H,39,41)/t27-/m0/s1
InChIKeyKJZPGXHUNAGPNQ-MHZLTWQESA-N
XLogP6.01
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.50
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide?
The IUPAC name of 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide (CID 168823538) is 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide.
What is the SMILES notation for 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide?
The canonical SMILES for 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C(F)(F)F)cnc12.
What is the InChIKey of 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide?
The InChIKey is KJZPGXHUNAGPNQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H23F8N3O4/c1-26(2,42)19-11-21(40-24(22(19)31)14-4-6-18(30)7-5-14)27(43,29(35,36)37)13-39-25(41)16-8-15-9-17(28(32,33)34)12-38-23(15)20(10-16)44-3/h4-12,42-43H,13H2,1-3H3,(H,39,41)/t27-/m0/s1.
What are the key properties of 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide?
8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide has a molecular weight of 629.50 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide is sourced from PubChem (CID 168823538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).