8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C29H25ClF9N5O3 — CID 155126612

IUPAC8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(OC(c2ccc(Cl)cc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1
InChIInChI=1S/C29H25ClF9N5O3/c30-17-1-2-18(19(10-17)14-7-15(27(31,32)33)9-16(8-14)28(34,35)36)23(29(37,38)39)47-22-11-21(42-25(40)43-22)44-5-3-26(4-6-44)12-20(24(45)46)41-13-26/h1-2,7-11,20,23,41H,3-6,12-13H2,(H,45,46)(H2,40,42,43)
InChIKeyAHSCXUZRPUVOGT-UHFFFAOYSA-N
MW697.99 g/mol
LogP7.13
Rot. Bonds6

About 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126612) has the molecular formula C29H25ClF9N5O3 and a molecular weight of 697.99 g/mol. Its IUPAC name is 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155126612
Molecular FormulaC29H25ClF9N5O3
Molecular Weight697.99 g/mol
Exact Mass697.15
IUPAC Name8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(OC(c2ccc(Cl)cc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1
InChIInChI=1S/C29H25ClF9N5O3/c30-17-1-2-18(19(10-17)14-7-15(27(31,32)33)9-16(8-14)28(34,35)36)23(29(37,38)39)47-22-11-21(42-25(40)43-22)44-5-3-26(4-6-44)12-20(24(45)46)41-13-26/h1-2,7-11,20,23,41H,3-6,12-13H2,(H,45,46)(H2,40,42,43)
InChIKeyAHSCXUZRPUVOGT-UHFFFAOYSA-N
XLogP7.13
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.99
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126612) is 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Nc1nc(OC(c2ccc(Cl)cc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1.
What is the InChIKey of 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is AHSCXUZRPUVOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF9N5O3/c30-17-1-2-18(19(10-17)14-7-15(27(31,32)33)9-16(8-14)28(34,35)36)23(29(37,38)39)47-22-11-21(42-25(40)43-22)44-5-3-26(4-6-44)12-20(24(45)46)41-13-26/h1-2,7-11,20,23,41H,3-6,12-13H2,(H,45,46)(H2,40,42,43).
What are the key properties of 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 697.99 g/mol, XLogP of 7.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).