N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide

C21H30ClN5O — CID 169420372

IUPACN-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide
SMILESCCCCc1nc(Cl)c(CN2CC[C@H](NC(=O)c3ccncc3)[C@H](CC)C2)[nH]1
InChIInChI=1S/C21H30ClN5O/c1-3-5-6-19-24-18(20(22)26-19)14-27-12-9-17(15(4-2)13-27)25-21(28)16-7-10-23-11-8-16/h7-8,10-11,15,17H,3-6,9,12-14H2,1-2H3,(H,24,26)(H,25,28)/t15-,17+/m1/s1
InChIKeyHMKPQAURVWRBRR-WBVHZDCISA-N
MW403.96 g/mol
LogP3.83
Rot. Bonds8

About N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide

N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide (PubChem CID 169420372) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide
PubChem CID169420372
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC NameN-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide
SMILESCCCCc1nc(Cl)c(CN2CC[C@H](NC(=O)c3ccncc3)[C@H](CC)C2)[nH]1
InChIInChI=1S/C21H30ClN5O/c1-3-5-6-19-24-18(20(22)26-19)14-27-12-9-17(15(4-2)13-27)25-21(28)16-7-10-23-11-8-16/h7-8,10-11,15,17H,3-6,9,12-14H2,1-2H3,(H,24,26)(H,25,28)/t15-,17+/m1/s1
InChIKeyHMKPQAURVWRBRR-WBVHZDCISA-N
XLogP3.83
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide (CID 169420372) is N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide is CCCCc1nc(Cl)c(CN2CC[C@H](NC(=O)c3ccncc3)[C@H](CC)C2)[nH]1.
What is the InChIKey of N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide?
The InChIKey is HMKPQAURVWRBRR-WBVHZDCISA-N. The full InChI is InChI=1S/C21H30ClN5O/c1-3-5-6-19-24-18(20(22)26-19)14-27-12-9-17(15(4-2)13-27)25-21(28)16-7-10-23-11-8-16/h7-8,10-11,15,17H,3-6,9,12-14H2,1-2H3,(H,24,26)(H,25,28)/t15-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide?
N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide has a molecular weight of 403.96 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-ethylpiperidin-4-yl]pyridine-4-carboxamide is sourced from PubChem (CID 169420372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).