2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea

C26H33F6N3O3 — CID 158254380

IUPAC2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea
SMILESC[C@@H](OC[C@](CCCCO)(c1ccccc1)N(C)CCNC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H33F6N3O3/c1-18(19-14-21(25(27,28)29)16-22(15-19)26(30,31)32)38-17-24(10-6-7-13-36,20-8-4-3-5-9-20)35(2)12-11-34-23(33)37/h3-5,8-9,14-16,18,36H,6-7,10-13,17H2,1-2H3,(H3,33,34,37)/t18-,24-/m1/s1
InChIKeyGHCFGFGHTWNGEC-HOYKHHGWSA-N
MW549.56 g/mol
LogP5.46
Rot. Bonds13

About 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea

2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea (PubChem CID 158254380) has the molecular formula C26H33F6N3O3 and a molecular weight of 549.56 g/mol. Its IUPAC name is 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea.

Molecular Properties

Compound Name2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea
PubChem CID158254380
Molecular FormulaC26H33F6N3O3
Molecular Weight549.56 g/mol
Exact Mass549.24
IUPAC Name2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea
SMILESC[C@@H](OC[C@](CCCCO)(c1ccccc1)N(C)CCNC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H33F6N3O3/c1-18(19-14-21(25(27,28)29)16-22(15-19)26(30,31)32)38-17-24(10-6-7-13-36,20-8-4-3-5-9-20)35(2)12-11-34-23(33)37/h3-5,8-9,14-16,18,36H,6-7,10-13,17H2,1-2H3,(H3,33,34,37)/t18-,24-/m1/s1
InChIKeyGHCFGFGHTWNGEC-HOYKHHGWSA-N
XLogP5.46
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea?
The IUPAC name of 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea (CID 158254380) is 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea.
What is the SMILES notation for 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea?
The canonical SMILES for 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea is C[C@@H](OC[C@](CCCCO)(c1ccccc1)N(C)CCNC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea?
The InChIKey is GHCFGFGHTWNGEC-HOYKHHGWSA-N. The full InChI is InChI=1S/C26H33F6N3O3/c1-18(19-14-21(25(27,28)29)16-22(15-19)26(30,31)32)38-17-24(10-6-7-13-36,20-8-4-3-5-9-20)35(2)12-11-34-23(33)37/h3-5,8-9,14-16,18,36H,6-7,10-13,17H2,1-2H3,(H3,33,34,37)/t18-,24-/m1/s1.
What are the key properties of 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea?
2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea has a molecular weight of 549.56 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-hydroxy-2-phenylhexan-2-yl]-methylamino]ethylurea is sourced from PubChem (CID 158254380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).