1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C30H49F6N5O3 — CID 174209910

IUPAC1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESFC(F)(F)C1CCN(CC2CCNCC2)CC1.O=C([C@@H]1CCCN1C(=O)O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H28F3N3O3.C12H21F3N2/c19-18(20,21)14-5-8-22(9-6-14)12-13-3-10-23(11-4-13)16(25)15-2-1-7-24(15)17(26)27;13-12(14,15)11-3-7-17(8-4-11)9-10-1-5-16-6-2-10/h13-15H,1-12H2,(H,26,27);10-11,16H,1-9H2/t15-;/m0./s1
InChIKeyOQJUDBNUPOFJOJ-RSAXXLAASA-N
MW641.74 g/mol
LogP4.90
Rot. Bonds5

About 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 174209910) has the molecular formula C30H49F6N5O3 and a molecular weight of 641.74 g/mol. Its IUPAC name is 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID174209910
Molecular FormulaC30H49F6N5O3
Molecular Weight641.74 g/mol
Exact Mass641.37
IUPAC Name1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESFC(F)(F)C1CCN(CC2CCNCC2)CC1.O=C([C@@H]1CCCN1C(=O)O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H28F3N3O3.C12H21F3N2/c19-18(20,21)14-5-8-22(9-6-14)12-13-3-10-23(11-4-13)16(25)15-2-1-7-24(15)17(26)27;13-12(14,15)11-3-7-17(8-4-11)9-10-1-5-16-6-2-10/h13-15H,1-12H2,(H,26,27);10-11,16H,1-9H2/t15-;/m0./s1
InChIKeyOQJUDBNUPOFJOJ-RSAXXLAASA-N
XLogP4.90
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.74
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 174209910) is 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is FC(F)(F)C1CCN(CC2CCNCC2)CC1.O=C([C@@H]1CCCN1C(=O)O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OQJUDBNUPOFJOJ-RSAXXLAASA-N. The full InChI is InChI=1S/C18H28F3N3O3.C12H21F3N2/c19-18(20,21)14-5-8-22(9-6-14)12-13-3-10-23(11-4-13)16(25)15-2-1-7-24(15)17(26)27;13-12(14,15)11-3-7-17(8-4-11)9-10-1-5-16-6-2-10/h13-15H,1-12H2,(H,26,27);10-11,16H,1-9H2/t15-;/m0./s1.
What are the key properties of 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 641.74 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine;(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174209910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).