N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide

C29H25F3N4O3S — CID 90243541

IUPACN-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)cc1-c1[nH]ncc1C
InChIInChI=1S/C29H25F3N4O3S/c1-3-23-21(25-16(2)14-33-35-25)13-24(40-23)26(37)34-18(12-17-8-4-7-11-22(17)29(30,31)32)15-36-27(38)19-9-5-6-10-20(19)28(36)39/h4-11,13-14,18H,3,12,15H2,1-2H3,(H,33,35)(H,34,37)/t18-/m0/s1
InChIKeyPXKKIIWOYXESED-SFHVURJKSA-N
MW566.61 g/mol
LogP5.67
Rot. Bonds8

About N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide

N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide (PubChem CID 90243541) has the molecular formula C29H25F3N4O3S and a molecular weight of 566.61 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide
PubChem CID90243541
Molecular FormulaC29H25F3N4O3S
Molecular Weight566.61 g/mol
Exact Mass566.16
IUPAC NameN-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)cc1-c1[nH]ncc1C
InChIInChI=1S/C29H25F3N4O3S/c1-3-23-21(25-16(2)14-33-35-25)13-24(40-23)26(37)34-18(12-17-8-4-7-11-22(17)29(30,31)32)15-36-27(38)19-9-5-6-10-20(19)28(36)39/h4-11,13-14,18H,3,12,15H2,1-2H3,(H,33,35)(H,34,37)/t18-/m0/s1
InChIKeyPXKKIIWOYXESED-SFHVURJKSA-N
XLogP5.67
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide (CID 90243541) is N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide is CCc1sc(C(=O)N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)cc1-c1[nH]ncc1C.
What is the InChIKey of N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide?
The InChIKey is PXKKIIWOYXESED-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25F3N4O3S/c1-3-23-21(25-16(2)14-33-35-25)13-24(40-23)26(37)34-18(12-17-8-4-7-11-22(17)29(30,31)32)15-36-27(38)19-9-5-6-10-20(19)28(36)39/h4-11,13-14,18H,3,12,15H2,1-2H3,(H,33,35)(H,34,37)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide?
N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide has a molecular weight of 566.61 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-ethyl-4-(4-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 90243541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).