(4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide

C31H37F2N5OS — CID 67805523

IUPAC(4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCCCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@@H]1CSC(c2cccnc2)N1
InChIInChI=1S/C31H37F2N5OS/c32-26-10-6-23(7-11-26)29(24-8-12-27(33)13-9-24)38-19-17-37(18-20-38)16-3-1-2-15-35-30(39)28-22-40-31(36-28)25-5-4-14-34-21-25/h4-14,21,28-29,31,36H,1-3,15-20,22H2,(H,35,39)/t28-,31?/m0/s1
InChIKeyGIHHALUNEWNJDK-NPHAVVRNSA-N
MW565.73 g/mol
LogP4.76
Rot. Bonds11

About (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide

(4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide (PubChem CID 67805523) has the molecular formula C31H37F2N5OS and a molecular weight of 565.73 g/mol. Its IUPAC name is (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
PubChem CID67805523
Molecular FormulaC31H37F2N5OS
Molecular Weight565.73 g/mol
Exact Mass565.27
IUPAC Name(4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCCCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@@H]1CSC(c2cccnc2)N1
InChIInChI=1S/C31H37F2N5OS/c32-26-10-6-23(7-11-26)29(24-8-12-27(33)13-9-24)38-19-17-37(18-20-38)16-3-1-2-15-35-30(39)28-22-40-31(36-28)25-5-4-14-34-21-25/h4-14,21,28-29,31,36H,1-3,15-20,22H2,(H,35,39)/t28-,31?/m0/s1
InChIKeyGIHHALUNEWNJDK-NPHAVVRNSA-N
XLogP4.76
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.73
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide (CID 67805523) is (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide is O=C(NCCCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@@H]1CSC(c2cccnc2)N1.
What is the InChIKey of (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide?
The InChIKey is GIHHALUNEWNJDK-NPHAVVRNSA-N. The full InChI is InChI=1S/C31H37F2N5OS/c32-26-10-6-23(7-11-26)29(24-8-12-27(33)13-9-24)38-19-17-37(18-20-38)16-3-1-2-15-35-30(39)28-22-40-31(36-28)25-5-4-14-34-21-25/h4-14,21,28-29,31,36H,1-3,15-20,22H2,(H,35,39)/t28-,31?/m0/s1.
What are the key properties of (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide?
(4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide has a molecular weight of 565.73 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pentyl]-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 67805523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).