(3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide

C20H18ClFN6O3 — CID 170424319

IUPAC(3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)c(F)c2)CN(C(=O)c2ccc3n[nH]nc3c2)C1
InChIInChI=1S/C20H18ClFN6O3/c21-14-3-2-13(7-15(14)22)24-19(30)12-5-11(18(23)29)8-28(9-12)20(31)10-1-4-16-17(6-10)26-27-25-16/h1-4,6-7,11-12H,5,8-9H2,(H2,23,29)(H,24,30)(H,25,26,27)/t11-,12+/m1/s1
InChIKeyIGXZILGJVGBKFR-NEPJUHHUSA-N
MW444.85 g/mol
LogP1.95
Rot. Bonds4

About (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide

(3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide (PubChem CID 170424319) has the molecular formula C20H18ClFN6O3 and a molecular weight of 444.85 g/mol. Its IUPAC name is (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide
PubChem CID170424319
Molecular FormulaC20H18ClFN6O3
Molecular Weight444.85 g/mol
Exact Mass444.11
IUPAC Name(3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)c(F)c2)CN(C(=O)c2ccc3n[nH]nc3c2)C1
InChIInChI=1S/C20H18ClFN6O3/c21-14-3-2-13(7-15(14)22)24-19(30)12-5-11(18(23)29)8-28(9-12)20(31)10-1-4-16-17(6-10)26-27-25-16/h1-4,6-7,11-12H,5,8-9H2,(H2,23,29)(H,24,30)(H,25,26,27)/t11-,12+/m1/s1
InChIKeyIGXZILGJVGBKFR-NEPJUHHUSA-N
XLogP1.95
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide with MolForge

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Related Compounds

1-(2H-benzotriazole-5-carbonyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 99816380
N-(2H-benzotriazol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 166220457
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243
1-(3,4-difluorobenzoyl)-N-(4-fluorophenyl)azetidine-3-carboxamide
CID 90513686
[1-(3-aminopropylcarbamoyl)-5-[(4-chloro-3-fluorophenyl)carbamoyl]piperidin-3-yl]azanium
CID 153400216
cis-(1R,3S)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide
CID 133116598
N-(4-chlorophenyl)-1-(4-fluorobenzoyl)-5-phenylpiperidine-3-carboxamide
CID 42868400
N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide
CID 110468853
4-amino-N-(4-chloro-3-fluorophenyl)cyclohexane-1-carboxamide
CID 54928815
(3R)-N-(4-chloro-3-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 94207901
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-methylpiperidine-1,3-dicarboxamide
CID 166027295
ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
CID 153400255

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide?
The IUPAC name of (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide (CID 170424319) is (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide?
The canonical SMILES for (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide is NC(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)c(F)c2)CN(C(=O)c2ccc3n[nH]nc3c2)C1.
What is the InChIKey of (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide?
The InChIKey is IGXZILGJVGBKFR-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H18ClFN6O3/c21-14-3-2-13(7-15(14)22)24-19(30)12-5-11(18(23)29)8-28(9-12)20(31)10-1-4-16-17(6-10)26-27-25-16/h1-4,6-7,11-12H,5,8-9H2,(H2,23,29)(H,24,30)(H,25,26,27)/t11-,12+/m1/s1.
What are the key properties of (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide?
(3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide has a molecular weight of 444.85 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(2H-benzotriazole-5-carbonyl)-5-N-(4-chloro-3-fluorophenyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 170424319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).