N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide

C30H42F3N5O5 — CID 142313654

IUPACN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nccc(C(F)(F)F)n2)CCO3)c1)OC
InChIInChI=1S/C30H42F3N5O5/c1-36(21-27(40-2)41-3)26(39)9-17-42-16-8-23-5-4-6-24(19-23)20-37-13-10-29(11-14-37)22-38(15-18-43-29)28-34-12-7-25(35-28)30(31,32)33/h4-7,12,19,27H,8-11,13-18,20-22H2,1-3H3
InChIKeyILEXRUIVZKAHNA-UHFFFAOYSA-N
MW609.69 g/mol
LogP3.39
Rot. Bonds13

About N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide

N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide (PubChem CID 142313654) has the molecular formula C30H42F3N5O5 and a molecular weight of 609.69 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
PubChem CID142313654
Molecular FormulaC30H42F3N5O5
Molecular Weight609.69 g/mol
Exact Mass609.31
IUPAC NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nccc(C(F)(F)F)n2)CCO3)c1)OC
InChIInChI=1S/C30H42F3N5O5/c1-36(21-27(40-2)41-3)26(39)9-17-42-16-8-23-5-4-6-24(19-23)20-37-13-10-29(11-14-37)22-38(15-18-43-29)28-34-12-7-25(35-28)30(31,32)33/h4-7,12,19,27H,8-11,13-18,20-22H2,1-3H3
InChIKeyILEXRUIVZKAHNA-UHFFFAOYSA-N
XLogP3.39
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.69
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide (CID 142313654) is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide is COC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nccc(C(F)(F)F)n2)CCO3)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
The InChIKey is ILEXRUIVZKAHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N5O5/c1-36(21-27(40-2)41-3)26(39)9-17-42-16-8-23-5-4-6-24(19-23)20-37-13-10-29(11-14-37)22-38(15-18-43-29)28-34-12-7-25(35-28)30(31,32)33/h4-7,12,19,27H,8-11,13-18,20-22H2,1-3H3.
What are the key properties of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide has a molecular weight of 609.69 g/mol, XLogP of 3.39, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 142313654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).