2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one

C30H34F3N3O3S — CID 71182380

IUPAC2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one
SMILESCC(C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C(C)S(C)(=O)=O)n2)cc1)C1CCCC1
InChIInChI=1S/C30H34F3N3O3S/c1-19(21-8-4-5-9-21)28(37)23-12-15-24(16-13-23)35-29-34-18-26(30(31,32)33)27(36-29)17-14-22-10-6-7-11-25(22)20(2)40(3,38)39/h6-7,10-13,15-16,18-21H,4-5,8-9,14,17H2,1-3H3,(H,34,35,36)
InChIKeyZXAQDQJBPBGQHM-UHFFFAOYSA-N
MW573.68 g/mol
LogP7.14
Rot. Bonds10

About 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one

2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one (PubChem CID 71182380) has the molecular formula C30H34F3N3O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one.

Molecular Properties

Compound Name2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one
PubChem CID71182380
Molecular FormulaC30H34F3N3O3S
Molecular Weight573.68 g/mol
Exact Mass573.23
IUPAC Name2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one
SMILESCC(C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C(C)S(C)(=O)=O)n2)cc1)C1CCCC1
InChIInChI=1S/C30H34F3N3O3S/c1-19(21-8-4-5-9-21)28(37)23-12-15-24(16-13-23)35-29-34-18-26(30(31,32)33)27(36-29)17-14-22-10-6-7-11-25(22)20(2)40(3,38)39/h6-7,10-13,15-16,18-21H,4-5,8-9,14,17H2,1-3H3,(H,34,35,36)
InChIKeyZXAQDQJBPBGQHM-UHFFFAOYSA-N
XLogP7.14
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one?
The IUPAC name of 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one (CID 71182380) is 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one.
What is the SMILES notation for 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one?
The canonical SMILES for 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one is CC(C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C(C)S(C)(=O)=O)n2)cc1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one?
The InChIKey is ZXAQDQJBPBGQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O3S/c1-19(21-8-4-5-9-21)28(37)23-12-15-24(16-13-23)35-29-34-18-26(30(31,32)33)27(36-29)17-14-22-10-6-7-11-25(22)20(2)40(3,38)39/h6-7,10-13,15-16,18-21H,4-5,8-9,14,17H2,1-3H3,(H,34,35,36).
What are the key properties of 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one?
2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one has a molecular weight of 573.68 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[4-[[4-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propan-1-one is sourced from PubChem (CID 71182380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).