2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide

C23H26ClN5O — CID 110244400

IUPAC2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC1CCN(c2ccc(C(C)NC(=O)c3ccc(-n4cnnc4)cc3Cl)cc2)CC1
InChIInChI=1S/C23H26ClN5O/c1-16-9-11-28(12-10-16)19-5-3-18(4-6-19)17(2)27-23(30)21-8-7-20(13-22(21)24)29-14-25-26-15-29/h3-8,13-17H,9-12H2,1-2H3,(H,27,30)
InChIKeyBGEDFIAUXBPPCR-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.65
Rot. Bonds5

About 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 110244400) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID110244400
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC1CCN(c2ccc(C(C)NC(=O)c3ccc(-n4cnnc4)cc3Cl)cc2)CC1
InChIInChI=1S/C23H26ClN5O/c1-16-9-11-28(12-10-16)19-5-3-18(4-6-19)17(2)27-23(30)21-8-7-20(13-22(21)24)29-14-25-26-15-29/h3-8,13-17H,9-12H2,1-2H3,(H,27,30)
InChIKeyBGEDFIAUXBPPCR-UHFFFAOYSA-N
XLogP4.65
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
2,4,5-trimethyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 100711058
2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 99994549
2,4-dichloro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132659437
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-methylsulfanylbenzamide
CID 132655322
1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine
CID 50896084
4-chloro-2-fluoro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 133219418
2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132673259
(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99996241
(E)-3-(2-chlorophenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99996071
2-(4-chlorophenoxy)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 132658442
2-(4-chlorophenoxy)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 99993525

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 110244400) is 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide is CC1CCN(c2ccc(C(C)NC(=O)c3ccc(-n4cnnc4)cc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is BGEDFIAUXBPPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-16-9-11-28(12-10-16)19-5-3-18(4-6-19)17(2)27-23(30)21-8-7-20(13-22(21)24)29-14-25-26-15-29/h3-8,13-17H,9-12H2,1-2H3,(H,27,30).
What are the key properties of 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 423.95 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 110244400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).