ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C29H30Cl2F3N5O3 — CID 140669147

About ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669147) has the molecular formula C29H30Cl2F3N5O3 and a molecular weight of 624.49 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• PubChem CID: 140669147
• Molecular Formula: C29H30Cl2F3N5O3
• Molecular Weight: 624.49 g/mol
• Exact Mass: 623.17
• IUPAC Name: ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4cccc(Cl)c4)C(F)(F)F)nc(N)n3)CC2)CN1
• InChI: InChI=1S/C29H30Cl2F3N5O3/c1-2-41-26(40)22-15-28(16-36-22)8-10-39(11-9-28)23-14-24(38-27(35)37-23)42-25(29(32,33)34)20-7-6-19(31)13-21(20)17-4-3-5-18(30)12-17/h3-7,12-14,22,25,36H,2,8-11,15-16H2,1H3,(H2,35,37,38)/t22-,25+/m0/s1
• InChIKey: MQRFNWZWKWXMFK-WIOPSUGQSA-N
• XLogP: 6.23
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.49
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669147) is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

What is the SMILES notation for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The canonical SMILES for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4cccc(Cl)c4)C(F)(F)F)nc(N)n3)CC2)CN1.

What is the InChIKey of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The InChIKey is MQRFNWZWKWXMFK-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H30Cl2F3N5O3/c1-2-41-26(40)22-15-28(16-36-22)8-10-39(11-9-28)23-14-24(38-27(35)37-23)42-25(29(32,33)34)20-7-6-19(31)13-21(20)17-4-3-5-18(30)12-17/h3-7,12-14,22,25,36H,2,8-11,15-16H2,1H3,(H2,35,37,38)/t22-,25+/m0/s1.

What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 624.49 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-chlorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).