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

C18H28F3N3O3 — CID 174209911

IUPAC(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H28F3N3O3/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/h13-15H,1-12H2,(H,26,27)/t15-/m0/s1
InChIKeyYGSIRNQWMIEASK-HNNXBMFYSA-N
MW391.43 g/mol
LogP2.64
Rot. Bonds3

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

(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 174209911) has the molecular formula C18H28F3N3O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID174209911
Molecular FormulaC18H28F3N3O3
Molecular Weight391.43 g/mol
Exact Mass391.21
IUPAC Name(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H28F3N3O3/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/h13-15H,1-12H2,(H,26,27)/t15-/m0/s1
InChIKeyYGSIRNQWMIEASK-HNNXBMFYSA-N
XLogP2.64
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 174209911) is (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C([C@@H]1CCCN1C(=O)O)N1CCC(CN2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YGSIRNQWMIEASK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28F3N3O3/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/h13-15H,1-12H2,(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174209911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).