(2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide

C42H54F4N6O4 — CID 129250837

IUPAC(2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)F)c3ncccc23)C1.CC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/2C21H27F2N3O2/c2*1-12(2)19(27)21(28)25-14-9-13(3)10-26(11-14)17-7-6-16(20(22)23)18-15(17)5-4-8-24-18/h2*4-8,12-14,19-20,27H,9-11H2,1-3H3,(H,25,28)/t2*13-,14+,19-/m00/s1
InChIKeyWMLYLJXTWDXDLB-QIMWCAIJSA-N
MW782.92 g/mol
LogP7.04
Rot. Bonds10

About (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 129250837) has the molecular formula C42H54F4N6O4 and a molecular weight of 782.92 g/mol. Its IUPAC name is (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
PubChem CID129250837
Molecular FormulaC42H54F4N6O4
Molecular Weight782.92 g/mol
Exact Mass782.41
IUPAC Name(2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)F)c3ncccc23)C1.CC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/2C21H27F2N3O2/c2*1-12(2)19(27)21(28)25-14-9-13(3)10-26(11-14)17-7-6-16(20(22)23)18-15(17)5-4-8-24-18/h2*4-8,12-14,19-20,27H,9-11H2,1-3H3,(H,25,28)/t2*13-,14+,19-/m00/s1
InChIKeyWMLYLJXTWDXDLB-QIMWCAIJSA-N
XLogP7.04
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide (CID 129250837) is (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)F)c3ncccc23)C1.CC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)F)c3ncccc23)C1.
What is the InChIKey of (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?
The InChIKey is WMLYLJXTWDXDLB-QIMWCAIJSA-N. The full InChI is InChI=1S/2C21H27F2N3O2/c2*1-12(2)19(27)21(28)25-14-9-13(3)10-26(11-14)17-7-6-16(20(22)23)18-15(17)5-4-8-24-18/h2*4-8,12-14,19-20,27H,9-11H2,1-3H3,(H,25,28)/t2*13-,14+,19-/m00/s1.
What are the key properties of (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?
(2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 782.92 g/mol, XLogP of 7.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 129250837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).