(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid

C28H30F7N3O4 — CID 87644032

IUPAC(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CCC(O)N2C(=O)O)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H30F7N3O4/c1-15-10-20(29)4-5-21(15)22-14-26(7-6-23(39)38(26)25(41)42)8-9-37(22)24(40)36(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35/h4-5,10-13,16,22-23,39H,6-9,14H2,1-3H3,(H,41,42)/t16-,22-,23?,26+/m1/s1
InChIKeyOYSMNGYAVIKQKO-UJQGVZMTSA-N
MW605.55 g/mol
LogP6.95
Rot. Bonds3

About (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid

(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid (PubChem CID 87644032) has the molecular formula C28H30F7N3O4 and a molecular weight of 605.55 g/mol. Its IUPAC name is (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid
PubChem CID87644032
Molecular FormulaC28H30F7N3O4
Molecular Weight605.55 g/mol
Exact Mass605.21
IUPAC Name(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CCC(O)N2C(=O)O)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H30F7N3O4/c1-15-10-20(29)4-5-21(15)22-14-26(7-6-23(39)38(26)25(41)42)8-9-37(22)24(40)36(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35/h4-5,10-13,16,22-23,39H,6-9,14H2,1-3H3,(H,41,42)/t16-,22-,23?,26+/m1/s1
InChIKeyOYSMNGYAVIKQKO-UJQGVZMTSA-N
XLogP6.95
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.55
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2'R,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
CID 162561265
(2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
CID 89130321
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 76692611
(2S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 143885630
(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 58169912
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
methyl 8-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate
CID 76692592
methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 87243049
methyl (7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-oxo-1,8-diazaspiro[4.5]decane-3-carboxylate
CID 143885595
2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid
CID 87242945
(2R,4S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 11319268
(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide
CID 89135166

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid?
The IUPAC name of (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid (CID 87644032) is (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1C[C@]2(CCC(O)N2C(=O)O)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid?
The InChIKey is OYSMNGYAVIKQKO-UJQGVZMTSA-N. The full InChI is InChI=1S/C28H30F7N3O4/c1-15-10-20(29)4-5-21(15)22-14-26(7-6-23(39)38(26)25(41)42)8-9-37(22)24(40)36(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35/h4-5,10-13,16,22-23,39H,6-9,14H2,1-3H3,(H,41,42)/t16-,22-,23?,26+/m1/s1.
What are the key properties of (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid?
(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid has a molecular weight of 605.55 g/mol, XLogP of 6.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid is sourced from PubChem (CID 87644032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).