2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide

C18H17F4N3O4S — CID 137473807

IUPAC2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide
SMILESO=C(Cc1ncc(S(=O)(=O)CC2CC2)cn1)Nc1ccc(C(O)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H17F4N3O4S/c19-17(27,18(20,21)22)12-3-5-13(6-4-12)25-16(26)7-15-23-8-14(9-24-15)30(28,29)10-11-1-2-11/h3-6,8-9,11,27H,1-2,7,10H2,(H,25,26)
InChIKeyOVSPHSNSDBYZOQ-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.52
Rot. Bonds7

About 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide

2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide (PubChem CID 137473807) has the molecular formula C18H17F4N3O4S and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide
PubChem CID137473807
Molecular FormulaC18H17F4N3O4S
Molecular Weight447.41 g/mol
Exact Mass447.09
IUPAC Name2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide
SMILESO=C(Cc1ncc(S(=O)(=O)CC2CC2)cn1)Nc1ccc(C(O)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H17F4N3O4S/c19-17(27,18(20,21)22)12-3-5-13(6-4-12)25-16(26)7-15-23-8-14(9-24-15)30(28,29)10-11-1-2-11/h3-6,8-9,11,27H,1-2,7,10H2,(H,25,26)
InChIKeyOVSPHSNSDBYZOQ-UHFFFAOYSA-N
XLogP2.52
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]acetamide
CID 122622379
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
CID 122622440
2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 159440274
2-[6-(cyclopropylmethylsulfonyl)-3-pyridinyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide;2-[6-(cyclopropylmethylsulfonyl)-3-pyridinyl]-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]acetamide
CID 159911965
N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide
CID 122627317
2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]acetamide
CID 157457567
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide
CID 122622762
2-[6-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]acetamide
CID 160584888
N-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395824
2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
2-(4-ethylsulfonylphenyl)-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
CID 118144406
4-(cyclopropylmethylsulfonyl)-N-methylaniline
CID 174884651

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide?
The IUPAC name of 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide (CID 137473807) is 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide is O=C(Cc1ncc(S(=O)(=O)CC2CC2)cn1)Nc1ccc(C(O)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide?
The InChIKey is OVSPHSNSDBYZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O4S/c19-17(27,18(20,21)22)12-3-5-13(6-4-12)25-16(26)7-15-23-8-14(9-24-15)30(28,29)10-11-1-2-11/h3-6,8-9,11,27H,1-2,7,10H2,(H,25,26).
What are the key properties of 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide?
2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide has a molecular weight of 447.41 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide is sourced from PubChem (CID 137473807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).