(3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

C15H20ClFN4O2 — CID 139267761

IUPAC(3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
SMILESNCCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1
InChIKeyDOOFADZXMRBBQU-JTQLQIEISA-N
MW342.80 g/mol
LogP1.80
Rot. Bonds4

About (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

(3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide (PubChem CID 139267761) has the molecular formula C15H20ClFN4O2 and a molecular weight of 342.80 g/mol. Its IUPAC name is (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
PubChem CID139267761
Molecular FormulaC15H20ClFN4O2
Molecular Weight342.80 g/mol
Exact Mass342.13
IUPAC Name(3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
SMILESNCCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1
InChIKeyDOOFADZXMRBBQU-JTQLQIEISA-N
XLogP1.80
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-Chloro-3-Fluorophenyl)-N'-(1,2,2,6,6-Pentamethylpiperidin-4-Yl)ethanediamide
CID 46200212
ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 139267757
1-(4-Chlorophenyl)-3-(2-piperidin-1-ylethyl)urea
CID 4189678
methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 139267756
(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
CID 139267758
(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 139267759
N-(4-Chlorophenyl)-4-methyl-1-piperazinepropanamide
CID 574916
3-[4-(4-chlorophenyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 3240231
N-(3,4-dichlorophenyl)-4-[(3R)-1-ethylpiperidine-3-carbonyl]piperazine-1-carboxamide
CID 11690139
Jrc-II-191
CID 46186917
1-(4-Chlorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783215
US11008301, Example 83
CID 156193305

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide (CID 139267761) is (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide is NCCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
The InChIKey is DOOFADZXMRBBQU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1.
What are the key properties of (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide?
(3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide has a molecular weight of 342.80 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-(2-aminoethyl)-3-N-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 139267761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).