2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine

C69H89F9N12O4 — CID 160769868

IUPAC2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
SMILESCN1CCCC(CC(=O)O)C1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1CCCN(C)C1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1CCCN(C)C1
InChIInChI=1S/2C23H29F3N4O.C15H16F3N3.C8H15NO2/c2*1-15-12-30(14-19(15)28-21(31)11-16-5-4-10-29(2)13-16)20-8-7-18(23(24,25)26)22-17(20)6-3-9-27-22;1-9-7-21(8-12(9)19)13-5-4-11(15(16,17)18)14-10(13)3-2-6-20-14;1-9-4-2-3-7(6-9)5-8(10)11/h2*3,6-9,15-16,19H,4-5,10-14H2,1-2H3,(H,28,31);2-6,9,12H,7-8,19H2,1H3;7H,2-6H2,1H3,(H,10,11)/t2*15-,16?,19+;9-,12+;/m111./s1
InChIKeyRZEATRWSKSRWQA-YIRZGECBSA-N
MW1321.53 g/mol
LogP11.69
Rot. Bonds11

About 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine

2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine (PubChem CID 160769868) has the molecular formula C69H89F9N12O4 and a molecular weight of 1321.53 g/mol. Its IUPAC name is 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
PubChem CID160769868
Molecular FormulaC69H89F9N12O4
Molecular Weight1321.53 g/mol
Exact Mass1320.70
IUPAC Name2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
SMILESCN1CCCC(CC(=O)O)C1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1CCCN(C)C1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1CCCN(C)C1
InChIInChI=1S/2C23H29F3N4O.C15H16F3N3.C8H15NO2/c2*1-15-12-30(14-19(15)28-21(31)11-16-5-4-10-29(2)13-16)20-8-7-18(23(24,25)26)22-17(20)6-3-9-27-22;1-9-7-21(8-12(9)19)13-5-4-11(15(16,17)18)14-10(13)3-2-6-20-14;1-9-4-2-3-7(6-9)5-8(10)11/h2*3,6-9,15-16,19H,4-5,10-14H2,1-2H3,(H,28,31);2-6,9,12H,7-8,19H2,1H3;7H,2-6H2,1H3,(H,10,11)/t2*15-,16?,19+;9-,12+;/m111./s1
InChIKeyRZEATRWSKSRWQA-YIRZGECBSA-N
XLogP11.69
TPSA179.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.53
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
The IUPAC name of 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine (CID 160769868) is 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine.
What is the SMILES notation for 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
The canonical SMILES for 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine is CN1CCCC(CC(=O)O)C1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1CCCN(C)C1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1CCCN(C)C1.
What is the InChIKey of 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
The InChIKey is RZEATRWSKSRWQA-YIRZGECBSA-N. The full InChI is InChI=1S/2C23H29F3N4O.C15H16F3N3.C8H15NO2/c2*1-15-12-30(14-19(15)28-21(31)11-16-5-4-10-29(2)13-16)20-8-7-18(23(24,25)26)22-17(20)6-3-9-27-22;1-9-7-21(8-12(9)19)13-5-4-11(15(16,17)18)14-10(13)3-2-6-20-14;1-9-4-2-3-7(6-9)5-8(10)11/h2*3,6-9,15-16,19H,4-5,10-14H2,1-2H3,(H,28,31);2-6,9,12H,7-8,19H2,1H3;7H,2-6H2,1H3,(H,10,11)/t2*15-,16?,19+;9-,12+;/m111./s1.
What are the key properties of 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine has a molecular weight of 1321.53 g/mol, XLogP of 11.69, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-3-yl)acetic acid;bis(2-(1-methylpiperidin-3-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide);(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine is sourced from PubChem (CID 160769868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).