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

C38H42F10N8O2 — CID 129250954

IUPAC(2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@@H]1CNC[C@](NC(=O)C(N)C(F)(F)F)(c2ccc(C(F)F)c3ncccc23)C1.C[C@@H]1CNC[C@](NC(=O)[C@H](N)C(F)(F)F)(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/2C19H21F5N4O/c2*1-10-7-18(9-26-8-10,28-17(29)15(25)19(22,23)24)13-5-4-12(16(20)21)14-11(13)3-2-6-27-14/h2*2-6,10,15-16,26H,7-9,25H2,1H3,(H,28,29)/t10-,15?,18-;10-,15-,18-/m00/s1
InChIKeyMHNFETDEOVXBQH-SONNNNLKSA-N
MW832.79 g/mol
LogP6.01
Rot. Bonds8

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

(2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 129250954) has the molecular formula C38H42F10N8O2 and a molecular weight of 832.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
PubChem CID129250954
Molecular FormulaC38H42F10N8O2
Molecular Weight832.79 g/mol
Exact Mass832.33
IUPAC Name(2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
SMILESC[C@@H]1CNC[C@](NC(=O)C(N)C(F)(F)F)(c2ccc(C(F)F)c3ncccc23)C1.C[C@@H]1CNC[C@](NC(=O)[C@H](N)C(F)(F)F)(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/2C19H21F5N4O/c2*1-10-7-18(9-26-8-10,28-17(29)15(25)19(22,23)24)13-5-4-12(16(20)21)14-11(13)3-2-6-27-14/h2*2-6,10,15-16,26H,7-9,25H2,1H3,(H,28,29)/t10-,15?,18-;10-,15-,18-/m00/s1
InChIKeyMHNFETDEOVXBQH-SONNNNLKSA-N
XLogP6.01
TPSA160.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.79
LogP ≤ 56.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of (2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide (CID 129250954) is (2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[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)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is C[C@@H]1CNC[C@](NC(=O)C(N)C(F)(F)F)(c2ccc(C(F)F)c3ncccc23)C1.C[C@@H]1CNC[C@](NC(=O)[C@H](N)C(F)(F)F)(c2ccc(C(F)F)c3ncccc23)C1.
What is the InChIKey of (2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is MHNFETDEOVXBQH-SONNNNLKSA-N. The full InChI is InChI=1S/2C19H21F5N4O/c2*1-10-7-18(9-26-8-10,28-17(29)15(25)19(22,23)24)13-5-4-12(16(20)21)14-11(13)3-2-6-27-14/h2*2-6,10,15-16,26H,7-9,25H2,1H3,(H,28,29)/t10-,15?,18-;10-,15-,18-/m00/s1.
What are the key properties of (2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide?
(2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 832.79 g/mol, XLogP of 6.01, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 129250954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).