(3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

C21H28N6O2 — CID 72911098

IUPAC(3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCCc1nc(-c2ccccc2)n[nH]1)[C@H]1CNC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C21H28N6O2/c28-20(16-12-17(14-22-13-16)21(29)27-10-4-5-11-27)23-9-8-18-24-19(26-25-18)15-6-2-1-3-7-15/h1-3,6-7,16-17,22H,4-5,8-14H2,(H,23,28)(H,24,25,26)/t16-,17+/m1/s1
InChIKeyUDHUOCKHOOLQPX-SJORKVTESA-N
MW396.50 g/mol
LogP0.98
Rot. Bonds6

About (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

(3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (PubChem CID 72911098) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
PubChem CID72911098
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCCc1nc(-c2ccccc2)n[nH]1)[C@H]1CNC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C21H28N6O2/c28-20(16-12-17(14-22-13-16)21(29)27-10-4-5-11-27)23-9-8-18-24-19(26-25-18)15-6-2-1-3-7-15/h1-3,6-7,16-17,22H,4-5,8-14H2,(H,23,28)(H,24,25,26)/t16-,17+/m1/s1
InChIKeyUDHUOCKHOOLQPX-SJORKVTESA-N
XLogP0.98
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
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N-[2-(2-methylpyrazol-3-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (CID 72911098) is (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is O=C(NCCc1nc(-c2ccccc2)n[nH]1)[C@H]1CNC[C@@H](C(=O)N2CCCC2)C1.
What is the InChIKey of (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is UDHUOCKHOOLQPX-SJORKVTESA-N. The full InChI is InChI=1S/C21H28N6O2/c28-20(16-12-17(14-22-13-16)21(29)27-10-4-5-11-27)23-9-8-18-24-19(26-25-18)15-6-2-1-3-7-15/h1-3,6-7,16-17,22H,4-5,8-14H2,(H,23,28)(H,24,25,26)/t16-,17+/m1/s1.
What are the key properties of (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
(3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 72911098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).