1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol

C25H20F4N4OS — CID 67262227

IUPAC1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol
SMILESOC1(c2csc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)c2)CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C25H20F4N4OS/c26-18-4-6-20(7-5-18)33-11-9-24(34,15-33)17-13-21(35-14-17)16-2-1-3-19(12-16)31-23-30-10-8-22(32-23)25(27,28)29/h1-8,10,12-14,34H,9,11,15H2,(H,30,31,32)
InChIKeyQMOHZSVLDNGMRD-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.20
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol

1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol (PubChem CID 67262227) has the molecular formula C25H20F4N4OS and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol
PubChem CID67262227
Molecular FormulaC25H20F4N4OS
Molecular Weight500.52 g/mol
Exact Mass500.13
IUPAC Name1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol
SMILESOC1(c2csc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)c2)CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C25H20F4N4OS/c26-18-4-6-20(7-5-18)33-11-9-24(34,15-33)17-13-21(35-14-17)16-2-1-3-19(12-16)31-23-30-10-8-22(32-23)25(27,28)29/h1-8,10,12-14,34H,9,11,15H2,(H,30,31,32)
InChIKeyQMOHZSVLDNGMRD-UHFFFAOYSA-N
XLogP6.20
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol?
The IUPAC name of 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol (CID 67262227) is 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol is OC1(c2csc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)c2)CCN(c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol?
The InChIKey is QMOHZSVLDNGMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4OS/c26-18-4-6-20(7-5-18)33-11-9-24(34,15-33)17-13-21(35-14-17)16-2-1-3-19(12-16)31-23-30-10-8-22(32-23)25(27,28)29/h1-8,10,12-14,34H,9,11,15H2,(H,30,31,32).
What are the key properties of 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol?
1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol has a molecular weight of 500.52 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]thiophen-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 67262227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).