(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide

C23H26N6O2 — CID 40811999

IUPAC(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H26N6O2/c1-17(18-9-11-21(12-10-18)29-16-24-15-25-29)26-22(30)19-6-5-13-28(14-19)23(31)27-20-7-3-2-4-8-20/h2-4,7-12,15-17,19H,5-6,13-14H2,1H3,(H,26,30)(H,27,31)/t17-,19-/m0/s1
InChIKeyLLQOLCNPHVIGRW-HKUYNNGSSA-N
MW418.50 g/mol
LogP3.39
Rot. Bonds5

About (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide

(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide (PubChem CID 40811999) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide
PubChem CID40811999
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H26N6O2/c1-17(18-9-11-21(12-10-18)29-16-24-15-25-29)26-22(30)19-6-5-13-28(14-19)23(31)27-20-7-3-2-4-8-20/h2-4,7-12,15-17,19H,5-6,13-14H2,1H3,(H,26,30)(H,27,31)/t17-,19-/m0/s1
InChIKeyLLQOLCNPHVIGRW-HKUYNNGSSA-N
XLogP3.39
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-N-phenyl-3-N-[(1S)-1-(4-phenylphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 41073570
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672318
(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 35067743
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 119271899
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153
1-(2,2-dimethylpropanoyl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 47984430
ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate
CID 40881117
3-N-phenyl-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42928143
3-N-[1-[2-(methanesulfonamido)phenyl]ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55962948
2-[[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119223360

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide (CID 40811999) is (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide is C[C@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide?
The InChIKey is LLQOLCNPHVIGRW-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-17(18-9-11-21(12-10-18)29-16-24-15-25-29)26-22(30)19-6-5-13-28(14-19)23(31)27-20-7-3-2-4-8-20/h2-4,7-12,15-17,19H,5-6,13-14H2,1H3,(H,26,30)(H,27,31)/t17-,19-/m0/s1.
What are the key properties of (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide?
(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 40811999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).