4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

C21H25ClN4O — CID 147830709

IUPAC4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc(C4CC4)n3)C[C@@H]12
InChIInChI=1S/C21H25ClN4O/c1-2-18(24-21(27)13-5-7-14(22)8-6-13)19-16-9-15(10-17(16)19)26-11-23-20(25-26)12-3-4-12/h5-8,11-12,15-19H,2-4,9-10H2,1H3,(H,24,27)/t15?,16-,17+,18?,19?
InChIKeyHRARFWASJVNQSB-IWTAKMAVSA-N
MW384.91 g/mol
LogP4.21
Rot. Bonds6

About 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (PubChem CID 147830709) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
PubChem CID147830709
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc(C4CC4)n3)C[C@@H]12
InChIInChI=1S/C21H25ClN4O/c1-2-18(24-21(27)13-5-7-14(22)8-6-13)19-16-9-15(10-17(16)19)26-11-23-20(25-26)12-3-4-12/h5-8,11-12,15-19H,2-4,9-10H2,1H3,(H,24,27)/t15?,16-,17+,18?,19?
InChIKeyHRARFWASJVNQSB-IWTAKMAVSA-N
XLogP4.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide (CID 147830709) is 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc(C4CC4)n3)C[C@@H]12.
What is the InChIKey of 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
The InChIKey is HRARFWASJVNQSB-IWTAKMAVSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-2-18(24-21(27)13-5-7-14(22)8-6-13)19-16-9-15(10-17(16)19)26-11-23-20(25-26)12-3-4-12/h5-8,11-12,15-19H,2-4,9-10H2,1H3,(H,24,27)/t15?,16-,17+,18?,19?.
What are the key properties of 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide?
4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide has a molecular weight of 384.91 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide is sourced from PubChem (CID 147830709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).