(2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid

About (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid

(2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 87724163) has the molecular formula C30H29F5N2O4 and a molecular weight of 576.56 g/mol. Its IUPAC name is (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name	(2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
PubChem CID	87724163
Molecular Formula	C30H29F5N2O4
Molecular Weight	576.56 g/mol
Exact Mass	576.20
IUPAC Name	(2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
SMILES	O=C(O)[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]32)cc1)Oc1cc(F)cc(F)c1
InChI	InChI=1S/C30H29F5N2O4/c31-21-12-22(32)14-24(13-21)41-27(29(38)39)11-18-3-7-23(8-4-18)40-10-9-36-28-25-16-37(17-26(25)28)15-19-1-5-20(6-2-19)30(33,34)35/h1-8,12-14,25-28,36H,9-11,15-17H2,(H,38,39)/t25-,26?,27-,28?/m0/s1
InChIKey	UCDYOZUIOIYYHE-XEONSJDKSA-N
XLogP	5.16
TPSA	71.03 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid (CID 87724163) is (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]32)cc1)Oc1cc(F)cc(F)c1.

What is the InChIKey of (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is UCDYOZUIOIYYHE-XEONSJDKSA-N. The full InChI is InChI=1S/C30H29F5N2O4/c31-21-12-22(32)14-24(13-21)41-27(29(38)39)11-18-3-7-23(8-4-18)40-10-9-36-28-25-16-37(17-26(25)28)15-19-1-5-20(6-2-19)30(33,34)35/h1-8,12-14,25-28,36H,9-11,15-17H2,(H,38,39)/t25-,26?,27-,28?/m0/s1.

What are the key properties of (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid?

(2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 576.56 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 87724163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).