1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol

C30H37F2N3O — CID 3072750

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol
SMILESCN(CC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H37F2N3O/c1-33(28-6-3-2-4-7-28)22-29(36)23-35-20-18-34(19-21-35)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,29-30,36H,5,8,17-23H2,1H3
InChIKeyNMSBFDKFFPXEIV-UHFFFAOYSA-N
MW493.64 g/mol
LogP4.99
Rot. Bonds11

About 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol (PubChem CID 3072750) has the molecular formula C30H37F2N3O and a molecular weight of 493.64 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol
PubChem CID3072750
Molecular FormulaC30H37F2N3O
Molecular Weight493.64 g/mol
Exact Mass493.29
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol
SMILESCN(CC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H37F2N3O/c1-33(28-6-3-2-4-7-28)22-29(36)23-35-20-18-34(19-21-35)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,29-30,36H,5,8,17-23H2,1H3
InChIKeyNMSBFDKFFPXEIV-UHFFFAOYSA-N
XLogP4.99
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol (CID 3072750) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol is CN(CC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol?
The InChIKey is NMSBFDKFFPXEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O/c1-33(28-6-3-2-4-7-28)22-29(36)23-35-20-18-34(19-21-35)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25/h2-4,6-7,9-16,29-30,36H,5,8,17-23H2,1H3.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol has a molecular weight of 493.64 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(N-methylanilino)propan-2-ol is sourced from PubChem (CID 3072750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).