2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol

C27H28F3NO4S — CID 134597228

IUPAC2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
SMILESO=S(=O)(CC1CC1)c1ccc(CNC(O)c2ccc(C(O)(Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3NO4S/c28-27(29,30)26(33,16-19-4-2-1-3-5-19)23-12-10-22(11-13-23)25(32)31-17-20-8-14-24(15-9-20)36(34,35)18-21-6-7-21/h1-5,8-15,21,25,31-33H,6-7,16-18H2
InChIKeyXEGAUZGUVZYBSS-UHFFFAOYSA-N
MW519.59 g/mol
LogP4.64
Rot. Bonds10

About 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol

2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol (PubChem CID 134597228) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol.

Molecular Properties

Compound Name2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
PubChem CID134597228
Molecular FormulaC27H28F3NO4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Name2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
SMILESO=S(=O)(CC1CC1)c1ccc(CNC(O)c2ccc(C(O)(Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3NO4S/c28-27(29,30)26(33,16-19-4-2-1-3-5-19)23-12-10-22(11-13-23)25(32)31-17-20-8-14-24(15-9-20)36(34,35)18-21-6-7-21/h1-5,8-15,21,25,31-33H,6-7,16-18H2
InChIKeyXEGAUZGUVZYBSS-UHFFFAOYSA-N
XLogP4.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol?
The IUPAC name of 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol (CID 134597228) is 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol.
What is the SMILES notation for 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol?
The canonical SMILES for 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol is O=S(=O)(CC1CC1)c1ccc(CNC(O)c2ccc(C(O)(Cc3ccccc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol?
The InChIKey is XEGAUZGUVZYBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c28-27(29,30)26(33,16-19-4-2-1-3-5-19)23-12-10-22(11-13-23)25(32)31-17-20-8-14-24(15-9-20)36(34,35)18-21-6-7-21/h1-5,8-15,21,25,31-33H,6-7,16-18H2.
What are the key properties of 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol?
2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol has a molecular weight of 519.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-(cyclopropylmethylsulfonyl)phenyl]methylamino]-hydroxymethyl]phenyl]-1,1,1-trifluoro-3-phenylpropan-2-ol is sourced from PubChem (CID 134597228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).