N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine

C27H33FN6O — CID 10600678

IUPACN-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
SMILESCOC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H33FN6O/c1-35-17-27(20-4-6-22(28)7-5-20)32-23-10-13-33(14-11-23)12-2-3-21-16-29-26-9-8-24(15-25(21)26)34-18-30-31-19-34/h4-9,15-16,18-19,23,27,29,32H,2-3,10-14,17H2,1H3/t27-/m0/s1
InChIKeyCOUOPYDUWJXPLJ-MHZLTWQESA-N
MW476.60 g/mol
LogP4.26
Rot. Bonds10

About N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine

N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine (PubChem CID 10600678) has the molecular formula C27H33FN6O and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
PubChem CID10600678
Molecular FormulaC27H33FN6O
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC NameN-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
SMILESCOC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H33FN6O/c1-35-17-27(20-4-6-22(28)7-5-20)32-23-10-13-33(14-11-23)12-2-3-21-16-29-26-9-8-24(15-25(21)26)34-18-30-31-19-34/h4-9,15-16,18-19,23,27,29,32H,2-3,10-14,17H2,1H3/t27-/m0/s1
InChIKeyCOUOPYDUWJXPLJ-MHZLTWQESA-N
XLogP4.26
TPSA71.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine (CID 10600678) is N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine is COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine?
The InChIKey is COUOPYDUWJXPLJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33FN6O/c1-35-17-27(20-4-6-22(28)7-5-20)32-23-10-13-33(14-11-23)12-2-3-21-16-29-26-9-8-24(15-25(21)26)34-18-30-31-19-34/h4-9,15-16,18-19,23,27,29,32H,2-3,10-14,17H2,1H3/t27-/m0/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine?
N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine has a molecular weight of 476.60 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine is sourced from PubChem (CID 10600678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).