(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-carboxylate

C28H29F7N3O3- — CID 58169851

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-carboxylate
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)/p-1/t16-,22-,23-,26-/m1/s1
InChIKeyBLRKXCURGHOGKY-RQUAIPGMSA-M
MW588.54 g/mol
LogP5.22
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-carboxylate

(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-carboxylate (PubChem CID 58169851) has the molecular formula C28H29F7N3O3- and a molecular weight of 588.54 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-carboxylate.

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-carboxylate
PubChem CID58169851
Molecular FormulaC28H29F7N3O3-
Molecular Weight588.54 g/mol
Exact Mass588.21
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-carboxylate
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)/p-1/t16-,22-,23-,26-/m1/s1
InChIKeyBLRKXCURGHOGKY-RQUAIPGMSA-M
XLogP5.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-carboxylate 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-carboxylate?
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-carboxylate (CID 58169851) 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-carboxylate.
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-carboxylate?
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-carboxylate 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-carboxylate?
The InChIKey is BLRKXCURGHOGKY-RQUAIPGMSA-M. 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)/p-1/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-carboxylate?
(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-carboxylate has a molecular weight of 588.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 58169851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).