4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide

C19H27ClN6O3 — CID 68593479

IUPAC4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cncn2)C[C@H]1OC
InChIInChI=1S/C19H27ClN6O3/c1-28-17-9-15(21)14(20)8-13(17)19(27)24-16-4-7-25(10-18(16)29-2)5-3-6-26-12-22-11-23-26/h8-9,11-12,16,18H,3-7,10,21H2,1-2H3,(H,24,27)/t16-,18+/m0/s1
InChIKeyOTIXSIXXUWNLFA-FUHWJXTLSA-N
MW422.92 g/mol
LogP1.43
Rot. Bonds8

About 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide (PubChem CID 68593479) has the molecular formula C19H27ClN6O3 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide
PubChem CID68593479
Molecular FormulaC19H27ClN6O3
Molecular Weight422.92 g/mol
Exact Mass422.18
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cncn2)C[C@H]1OC
InChIInChI=1S/C19H27ClN6O3/c1-28-17-9-15(21)14(20)8-13(17)19(27)24-16-4-7-25(10-18(16)29-2)5-3-6-26-12-22-11-23-26/h8-9,11-12,16,18H,3-7,10,21H2,1-2H3,(H,24,27)/t16-,18+/m0/s1
InChIKeyOTIXSIXXUWNLFA-FUHWJXTLSA-N
XLogP1.43
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide (CID 68593479) is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cncn2)C[C@H]1OC.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide?
The InChIKey is OTIXSIXXUWNLFA-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H27ClN6O3/c1-28-17-9-15(21)14(20)8-13(17)19(27)24-16-4-7-25(10-18(16)29-2)5-3-6-26-12-22-11-23-26/h8-9,11-12,16,18H,3-7,10,21H2,1-2H3,(H,24,27)/t16-,18+/m0/s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide?
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide has a molecular weight of 422.92 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 68593479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).