4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid

C29H39F3N2O8 — CID 175966459

IUPAC4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(COCC(=O)N2)[C@@H]1COC1CCC(c2ccccc2OC(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C29H39F3N2O8/c1-27(2,3)42-26(38)34-13-12-28(17-39-16-24(35)33-28)22(34)15-40-19-10-8-18(9-11-19)20-6-4-5-7-21(20)41-23(14-25(36)37)29(30,31)32/h4-7,18-19,22-23H,8-17H2,1-3H3,(H,33,35)(H,36,37)/t18?,19?,22-,23?,28+/m0/s1
InChIKeyRSJYIMLAIUNWHQ-CKENBPCISA-N
MW600.63 g/mol
LogP4.41
Rot. Bonds8

About 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid

4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid (PubChem CID 175966459) has the molecular formula C29H39F3N2O8 and a molecular weight of 600.63 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
PubChem CID175966459
Molecular FormulaC29H39F3N2O8
Molecular Weight600.63 g/mol
Exact Mass600.27
IUPAC Name4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(COCC(=O)N2)[C@@H]1COC1CCC(c2ccccc2OC(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C29H39F3N2O8/c1-27(2,3)42-26(38)34-13-12-28(17-39-16-24(35)33-28)22(34)15-40-19-10-8-18(9-11-19)20-6-4-5-7-21(20)41-23(14-25(36)37)29(30,31)32/h4-7,18-19,22-23H,8-17H2,1-3H3,(H,33,35)(H,36,37)/t18?,19?,22-,23?,28+/m0/s1
InChIKeyRSJYIMLAIUNWHQ-CKENBPCISA-N
XLogP4.41
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.63
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,5S)-1-[[4-[2-[(E)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-yl]oxyphenyl]cyclohexyl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 175966514
[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate
CID 170605651
tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170774885
N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107406
(1S,5R)-N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107713
tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 177299781
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid
CID 175966522
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl 2-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542
4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
CID 175966609
3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid
CID 170605595

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid (CID 175966459) is 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid is CC(C)(C)OC(=O)N1CC[C@@]2(COCC(=O)N2)[C@@H]1COC1CCC(c2ccccc2OC(CC(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid?
The InChIKey is RSJYIMLAIUNWHQ-CKENBPCISA-N. The full InChI is InChI=1S/C29H39F3N2O8/c1-27(2,3)42-26(38)34-13-12-28(17-39-16-24(35)33-28)22(34)15-40-19-10-8-18(9-11-19)20-6-4-5-7-21(20)41-23(14-25(36)37)29(30,31)32/h4-7,18-19,22-23H,8-17H2,1-3H3,(H,33,35)(H,36,37)/t18?,19?,22-,23?,28+/m0/s1.
What are the key properties of 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid?
4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid has a molecular weight of 600.63 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid is sourced from PubChem (CID 175966459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).