(2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

C16H16F5N3O4S — CID 45381304

IUPAC(2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C(F)F)cc2)ncc1C(F)(F)F
InChIInChI=1S/C16H16F5N3O4S/c1-8(25)9(2)28-13-12(16(19,20)21)7-22-15(24-13)23-10-3-5-11(6-4-10)29(26,27)14(17)18/h3-9,14,25H,1-2H3,(H,22,23,24)/t8-,9-/m1/s1
InChIKeyCDKIUTDNGTUHKC-RKDXNWHRSA-N
MW441.38 g/mol
LogP3.38
Rot. Bonds7

About (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol

(2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (PubChem CID 45381304) has the molecular formula C16H16F5N3O4S and a molecular weight of 441.38 g/mol. Its IUPAC name is (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID45381304
Molecular FormulaC16H16F5N3O4S
Molecular Weight441.38 g/mol
Exact Mass441.08
IUPAC Name(2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C(F)F)cc2)ncc1C(F)(F)F
InChIInChI=1S/C16H16F5N3O4S/c1-8(25)9(2)28-13-12(16(19,20)21)7-22-15(24-13)23-10-3-5-11(6-4-10)29(26,27)14(17)18/h3-9,14,25H,1-2H3,(H,22,23,24)/t8-,9-/m1/s1
InChIKeyCDKIUTDNGTUHKC-RKDXNWHRSA-N
XLogP3.38
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol (CID 45381304) is (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C(F)F)cc2)ncc1C(F)(F)F.
What is the InChIKey of (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
The InChIKey is CDKIUTDNGTUHKC-RKDXNWHRSA-N. The full InChI is InChI=1S/C16H16F5N3O4S/c1-8(25)9(2)28-13-12(16(19,20)21)7-22-15(24-13)23-10-3-5-11(6-4-10)29(26,27)14(17)18/h3-9,14,25H,1-2H3,(H,22,23,24)/t8-,9-/m1/s1.
What are the key properties of (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol?
(2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol has a molecular weight of 441.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-[4-(difluoromethylsulfonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 45381304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).