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

C31H29ClF9N5O3 — CID 146190810

IUPAC8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C31H29ClF9N5O3/c1-2-22-28(14-21(43-22)26(47)48)5-7-46(8-6-28)23-13-24(45-27(42)44-23)49-25(31(39,40)41)19-4-3-18(32)12-20(19)15-9-16(29(33,34)35)11-17(10-15)30(36,37)38/h3-4,9-13,21-22,25,43H,2,5-8,14H2,1H3,(H,47,48)(H2,42,44,45)/t21?,22?,25-/m1/s1
InChIKeyVBXKQQLLKMVCMS-XUNZJTMSSA-N
MW726.04 g/mol
LogP7.91
Rot. Bonds7

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

8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190810) has the molecular formula C31H29ClF9N5O3 and a molecular weight of 726.04 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146190810
Molecular FormulaC31H29ClF9N5O3
Molecular Weight726.04 g/mol
Exact Mass725.18
IUPAC Name8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C31H29ClF9N5O3/c1-2-22-28(14-21(43-22)26(47)48)5-7-46(8-6-28)23-13-24(45-27(42)44-23)49-25(31(39,40)41)19-4-3-18(32)12-20(19)15-9-16(29(33,34)35)11-17(10-15)30(36,37)38/h3-4,9-13,21-22,25,43H,2,5-8,14H2,1H3,(H,47,48)(H2,42,44,45)/t21?,22?,25-/m1/s1
InChIKeyVBXKQQLLKMVCMS-XUNZJTMSSA-N
XLogP7.91
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.04
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-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-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190810) is 8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(F)(F)F)nc(N)n1)CC2.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is VBXKQQLLKMVCMS-XUNZJTMSSA-N. The full InChI is InChI=1S/C31H29ClF9N5O3/c1-2-22-28(14-21(43-22)26(47)48)5-7-46(8-6-28)23-13-24(45-27(42)44-23)49-25(31(39,40)41)19-4-3-18(32)12-20(19)15-9-16(29(33,34)35)11-17(10-15)30(36,37)38/h3-4,9-13,21-22,25,43H,2,5-8,14H2,1H3,(H,47,48)(H2,42,44,45)/t21?,22?,25-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 726.04 g/mol, XLogP of 7.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).