2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide

C24H31F3N4O — CID 129251185

IUPAC2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
SMILESC[C@@H]1CNC[C@](NC(=O)CC2CCCN(C)C2)(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C24H31F3N4O/c1-16-12-23(15-28-13-16,30-21(32)11-17-5-4-10-31(2)14-17)19-7-8-20(24(25,26)27)22-18(19)6-3-9-29-22/h3,6-9,16-17,28H,4-5,10-15H2,1-2H3,(H,30,32)/t16-,17?,23-/m0/s1
InChIKeyMMZVRZAVRUGQEE-UPDSHLEGSA-N
MW448.53 g/mol
LogP3.93
Rot. Bonds4

About 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide

2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (PubChem CID 129251185) has the molecular formula C24H31F3N4O and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
PubChem CID129251185
Molecular FormulaC24H31F3N4O
Molecular Weight448.53 g/mol
Exact Mass448.24
IUPAC Name2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
SMILESC[C@@H]1CNC[C@](NC(=O)CC2CCCN(C)C2)(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C24H31F3N4O/c1-16-12-23(15-28-13-16,30-21(32)11-17-5-4-10-31(2)14-17)19-7-8-20(24(25,26)27)22-18(19)6-3-9-29-22/h3,6-9,16-17,28H,4-5,10-15H2,1-2H3,(H,30,32)/t16-,17?,23-/m0/s1
InChIKeyMMZVRZAVRUGQEE-UPDSHLEGSA-N
XLogP3.93
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (CID 129251185) is 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide is C[C@@H]1CNC[C@](NC(=O)CC2CCCN(C)C2)(c2ccc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The InChIKey is MMZVRZAVRUGQEE-UPDSHLEGSA-N. The full InChI is InChI=1S/C24H31F3N4O/c1-16-12-23(15-28-13-16,30-21(32)11-17-5-4-10-31(2)14-17)19-7-8-20(24(25,26)27)22-18(19)6-3-9-29-22/h3,6-9,16-17,28H,4-5,10-15H2,1-2H3,(H,30,32)/t16-,17?,23-/m0/s1.
What are the key properties of 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide has a molecular weight of 448.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 129251185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).