methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate

C24H22F3NO4S — CID 11179045

IUPACmethyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate
SMILESCOC(=O)CCC[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1)c1ccccc1
InChIInChI=1S/C24H22F3NO4S/c1-31-22(29)9-5-8-20(17-6-3-2-4-7-17)28-23(30)21-14-18(15-33-21)16-10-12-19(13-11-16)32-24(25,26)27/h2-4,6-7,10-15,20H,5,8-9H2,1H3,(H,28,30)/t20-/m1/s1
InChIKeySOSOCWONQQMIKV-HXUWFJFHSA-N
MW477.50 g/mol
LogP6.13
Rot. Bonds9

About methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate

methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate (PubChem CID 11179045) has the molecular formula C24H22F3NO4S and a molecular weight of 477.50 g/mol. Its IUPAC name is methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate
PubChem CID11179045
Molecular FormulaC24H22F3NO4S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Namemethyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate
SMILESCOC(=O)CCC[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1)c1ccccc1
InChIInChI=1S/C24H22F3NO4S/c1-31-22(29)9-5-8-20(17-6-3-2-4-7-17)28-23(30)21-14-18(15-33-21)16-10-12-19(13-11-16)32-24(25,26)27/h2-4,6-7,10-15,20H,5,8-9H2,1H3,(H,28,30)/t20-/m1/s1
InChIKeySOSOCWONQQMIKV-HXUWFJFHSA-N
XLogP6.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate?
The IUPAC name of methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate (CID 11179045) is methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate is COC(=O)CCC[C@@H](NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1)c1ccccc1.
What is the InChIKey of methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate?
The InChIKey is SOSOCWONQQMIKV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22F3NO4S/c1-31-22(29)9-5-8-20(17-6-3-2-4-7-17)28-23(30)21-14-18(15-33-21)16-10-12-19(13-11-16)32-24(25,26)27/h2-4,6-7,10-15,20H,5,8-9H2,1H3,(H,28,30)/t20-/m1/s1.
What are the key properties of methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate?
methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate has a molecular weight of 477.50 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 11179045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).