[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol

C20H30ClN7O — CID 126642183

IUPAC[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1CO
InChIInChI=1S/C20H30ClN7O/c1-26-11-17(10-14-2-4-15(21)5-3-14)28(12-18(26)13-29)16-6-8-27(9-7-16)20-23-19(22)24-25-20/h2-5,16-18,29H,6-13H2,1H3,(H3,22,23,24,25)/t17-,18+/m0/s1
InChIKeyFYPXUGNWIURDGX-ZWKOTPCHSA-N
MW419.96 g/mol
LogP1.23
Rot. Bonds5

About [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol

[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol (PubChem CID 126642183) has the molecular formula C20H30ClN7O and a molecular weight of 419.96 g/mol. Its IUPAC name is [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
PubChem CID126642183
Molecular FormulaC20H30ClN7O
Molecular Weight419.96 g/mol
Exact Mass419.22
IUPAC Name[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1CO
InChIInChI=1S/C20H30ClN7O/c1-26-11-17(10-14-2-4-15(21)5-3-14)28(12-18(26)13-29)16-6-8-27(9-7-16)20-23-19(22)24-25-20/h2-5,16-18,29H,6-13H2,1H3,(H3,22,23,24,25)/t17-,18+/m0/s1
InChIKeyFYPXUGNWIURDGX-ZWKOTPCHSA-N
XLogP1.23
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol?
The IUPAC name of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol (CID 126642183) is [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol.
What is the SMILES notation for [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol?
The canonical SMILES for [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol is CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1CO.
What is the InChIKey of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol?
The InChIKey is FYPXUGNWIURDGX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H30ClN7O/c1-26-11-17(10-14-2-4-15(21)5-3-14)28(12-18(26)13-29)16-6-8-27(9-7-16)20-23-19(22)24-25-20/h2-5,16-18,29H,6-13H2,1H3,(H3,22,23,24,25)/t17-,18+/m0/s1.
What are the key properties of [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol?
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol has a molecular weight of 419.96 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol is sourced from PubChem (CID 126642183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).