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

C29H35ClF3N5O3 — CID 140669274

About ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)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-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669274) has the molecular formula C29H35ClF3N5O3 and a molecular weight of 594.08 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)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-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• PubChem CID: 140669274
• Molecular Formula: C29H35ClF3N5O3
• Molecular Weight: 594.08 g/mol
• Exact Mass: 593.24
• IUPAC Name: ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)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)cc4C4=CCCCC4)C(F)(F)F)nc(N)n3)CC2)CN1
• InChI: InChI=1S/C29H35ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h6,8-9,14-15,22,25,35H,2-5,7,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1
• InChIKey: QPOROIMUGNXSRS-WIOPSUGQSA-N
• XLogP: 5.86
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.08
LogP ≤ 5	5.86
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-(cyclohexen-1-yl)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-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669274) is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)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-(cyclohexen-1-yl)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-(cyclohexen-1-yl)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)cc4C4=CCCCC4)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-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The InChIKey is QPOROIMUGNXSRS-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H35ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h6,8-9,14-15,22,25,35H,2-5,7,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1.

What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(cyclohexen-1-yl)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-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 594.08 g/mol, XLogP of 5.86, 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-(cyclohexen-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).