(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide

C38H42F10N8O2 — CID 129250953

IUPAC(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)[C@H](N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/2C19H21F5N4O/c2*1-10-7-11(27-18(29)16(25)19(22,23)24)9-28(8-10)14-5-4-13(17(20)21)15-12(14)3-2-6-26-15/h2*2-6,10-11,16-17H,7-9,25H2,1H3,(H,27,29)/t10-,11+,16?;10-,11+,16-/m00/s1
InChIKeyQPVBPVIHJVUKQY-PMMBMQRFSA-N
MW832.79 g/mol
LogP6.79
Rot. Bonds8

About (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide

(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 129250953) has the molecular formula C38H42F10N8O2 and a molecular weight of 832.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
PubChem CID129250953
Molecular FormulaC38H42F10N8O2
Molecular Weight832.79 g/mol
Exact Mass832.33
IUPAC Name(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)[C@H](N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/2C19H21F5N4O/c2*1-10-7-11(27-18(29)16(25)19(22,23)24)9-28(8-10)14-5-4-13(17(20)21)15-12(14)3-2-6-26-15/h2*2-6,10-11,16-17H,7-9,25H2,1H3,(H,27,29)/t10-,11+,16?;10-,11+,16-/m00/s1
InChIKeyQPVBPVIHJVUKQY-PMMBMQRFSA-N
XLogP6.79
TPSA142.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.79
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 49836027
CID 49836027
CID 49780811
CID 49780811
CID 49780813
CID 49780813
CID 73776206
CID 73776206
CID 10072252
CID 10072252
CID 10303296
CID 10303296
CID 44438275
CID 44438275
CID 44438277
CID 44438277
CID 44438278
CID 44438278
CID 45254032
CID 45254032
CID 46190794
CID 46190794
CID 46191571
CID 46191571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (CID 129250953) is (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)[C@H](N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1.
What is the InChIKey of (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is QPVBPVIHJVUKQY-PMMBMQRFSA-N. The full InChI is InChI=1S/2C19H21F5N4O/c2*1-10-7-11(27-18(29)16(25)19(22,23)24)9-28(8-10)14-5-4-13(17(20)21)15-12(14)3-2-6-26-15/h2*2-6,10-11,16-17H,7-9,25H2,1H3,(H,27,29)/t10-,11+,16?;10-,11+,16-/m00/s1.
What are the key properties of (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 832.79 g/mol, XLogP of 6.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 129250953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).