1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine

C27H34FN5S — CID 16749728

IUPAC1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)s2)C[C@H](C)N1
InChIInChI=1S/C27H34FN5S/c1-19-16-32(17-20(2)30-19)18-24-9-10-26(34-24)25-4-3-13-29-27(25)33-14-11-23(12-15-33)31-22-7-5-21(28)6-8-22/h3-10,13,19-20,23,30-31H,11-12,14-18H2,1-2H3/t19-,20+
InChIKeyPXHGUNWOKOBEKV-BGYRXZFFSA-N
MW479.67 g/mol
LogP5.21
Rot. Bonds6

About 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine

1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine (PubChem CID 16749728) has the molecular formula C27H34FN5S and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine
PubChem CID16749728
Molecular FormulaC27H34FN5S
Molecular Weight479.67 g/mol
Exact Mass479.25
IUPAC Name1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)s2)C[C@H](C)N1
InChIInChI=1S/C27H34FN5S/c1-19-16-32(17-20(2)30-19)18-24-9-10-26(34-24)25-4-3-13-29-27(25)33-14-11-23(12-15-33)31-22-7-5-21(28)6-8-22/h3-10,13,19-20,23,30-31H,11-12,14-18H2,1-2H3/t19-,20+
InChIKeyPXHGUNWOKOBEKV-BGYRXZFFSA-N
XLogP5.21
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine?
The IUPAC name of 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine (CID 16749728) is 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine.
What is the SMILES notation for 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine?
The canonical SMILES for 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine is C[C@@H]1CN(Cc2ccc(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)s2)C[C@H](C)N1.
What is the InChIKey of 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine?
The InChIKey is PXHGUNWOKOBEKV-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H34FN5S/c1-19-16-32(17-20(2)30-19)18-24-9-10-26(34-24)25-4-3-13-29-27(25)33-14-11-23(12-15-33)31-22-7-5-21(28)6-8-22/h3-10,13,19-20,23,30-31H,11-12,14-18H2,1-2H3/t19-,20+.
What are the key properties of 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine?
1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine has a molecular weight of 479.67 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine is sourced from PubChem (CID 16749728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).