methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate

C27H28F3NO4S — CID 67487017

IUPACmethyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc([C@H](Oc2ccc(-c3ccc(C(F)(F)F)cc3)c(C)c2)C(C)C)s1
InChIInChI=1S/C27H28F3NO4S/c1-16(2)25(22-11-12-23(36-22)26(33)31-14-13-24(32)34-4)35-20-9-10-21(17(3)15-20)18-5-7-19(8-6-18)27(28,29)30/h5-12,15-16,25H,13-14H2,1-4H3,(H,31,33)/t25-/m1/s1
InChIKeyPNMHMGRIIGENCV-RUZDIDTESA-N
MW519.59 g/mol
LogP6.81
Rot. Bonds9

About methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate

methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate (PubChem CID 67487017) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate
PubChem CID67487017
Molecular FormulaC27H28F3NO4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Namemethyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc([C@H](Oc2ccc(-c3ccc(C(F)(F)F)cc3)c(C)c2)C(C)C)s1
InChIInChI=1S/C27H28F3NO4S/c1-16(2)25(22-11-12-23(36-22)26(33)31-14-13-24(32)34-4)35-20-9-10-21(17(3)15-20)18-5-7-19(8-6-18)27(28,29)30/h5-12,15-16,25H,13-14H2,1-4H3,(H,31,33)/t25-/m1/s1
InChIKeyPNMHMGRIIGENCV-RUZDIDTESA-N
XLogP6.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate (CID 67487017) is methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc([C@H](Oc2ccc(-c3ccc(C(F)(F)F)cc3)c(C)c2)C(C)C)s1.
What is the InChIKey of methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate?
The InChIKey is PNMHMGRIIGENCV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-16(2)25(22-11-12-23(36-22)26(33)31-14-13-24(32)34-4)35-20-9-10-21(17(3)15-20)18-5-7-19(8-6-18)27(28,29)30/h5-12,15-16,25H,13-14H2,1-4H3,(H,31,33)/t25-/m1/s1.
What are the key properties of methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate?
methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate has a molecular weight of 519.59 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67487017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).