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

C28H30F7N3O3 — CID 58169852

IUPAC(4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@]2(CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC[C@@H]2C(=O)O
InChIInChI=1S/C28H30F7N3O3/c1-15-10-20(29)4-5-21(15)23-14-26(22(24(39)40)6-8-36-26)7-9-38(23)25(41)37(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35/h4-5,10-13,16,22-23,36H,6-9,14H2,1-3H3,(H,39,40)/t16-,22-,23-,26-/m1/s1
InChIKeyBLRKXCURGHOGKY-RQUAIPGMSA-N
MW589.55 g/mol
LogP6.55
Rot. Bonds4

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

(4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 58169852) has the molecular formula C28H30F7N3O3 and a molecular weight of 589.55 g/mol. Its IUPAC name is (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID58169852
Molecular FormulaC28H30F7N3O3
Molecular Weight589.55 g/mol
Exact Mass589.22
IUPAC Name(4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1C[C@@]2(CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC[C@@H]2C(=O)O
InChIInChI=1S/C28H30F7N3O3/c1-15-10-20(29)4-5-21(15)23-14-26(22(24(39)40)6-8-36-26)7-9-38(23)25(41)37(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35/h4-5,10-13,16,22-23,36H,6-9,14H2,1-3H3,(H,39,40)/t16-,22-,23-,26-/m1/s1
InChIKeyBLRKXCURGHOGKY-RQUAIPGMSA-N
XLogP6.55
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.55
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 58169852) is (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1cc(F)ccc1[C@H]1C[C@@]2(CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC[C@@H]2C(=O)O.
What is the InChIKey of (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is BLRKXCURGHOGKY-RQUAIPGMSA-N. The full InChI is InChI=1S/C28H30F7N3O3/c1-15-10-20(29)4-5-21(15)23-14-26(22(24(39)40)6-8-36-26)7-9-38(23)25(41)37(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35/h4-5,10-13,16,22-23,36H,6-9,14H2,1-3H3,(H,39,40)/t16-,22-,23-,26-/m1/s1.
What are the key properties of (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 589.55 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 58169852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).