N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide

C24H26F3N4O3PS — CID 98114850

IUPACN-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc([P@@](=O)(Nc2cccc(C(F)(F)F)c2)N2CCOCC2)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C24H26F3N4O3PS/c1-30(2)19-8-9-21(20(16-19)28-23(32)22-7-4-14-36-22)35(33,31-10-12-34-13-11-31)29-18-6-3-5-17(15-18)24(25,26)27/h3-9,14-16H,10-13H2,1-2H3,(H,28,32)(H,29,33)/t35-/m1/s1
InChIKeyWQUJYKZQNJONJV-PGUFJCEWSA-N
MW538.53 g/mol
LogP5.35
Rot. Bonds7

About N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide

N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide (PubChem CID 98114850) has the molecular formula C24H26F3N4O3PS and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide
PubChem CID98114850
Molecular FormulaC24H26F3N4O3PS
Molecular Weight538.53 g/mol
Exact Mass538.14
IUPAC NameN-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc([P@@](=O)(Nc2cccc(C(F)(F)F)c2)N2CCOCC2)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C24H26F3N4O3PS/c1-30(2)19-8-9-21(20(16-19)28-23(32)22-7-4-14-36-22)35(33,31-10-12-34-13-11-31)29-18-6-3-5-17(15-18)24(25,26)27/h3-9,14-16H,10-13H2,1-2H3,(H,28,32)(H,29,33)/t35-/m1/s1
InChIKeyWQUJYKZQNJONJV-PGUFJCEWSA-N
XLogP5.35
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide (CID 98114850) is N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide is CN(C)c1ccc([P@@](=O)(Nc2cccc(C(F)(F)F)c2)N2CCOCC2)c(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide?
The InChIKey is WQUJYKZQNJONJV-PGUFJCEWSA-N. The full InChI is InChI=1S/C24H26F3N4O3PS/c1-30(2)19-8-9-21(20(16-19)28-23(32)22-7-4-14-36-22)35(33,31-10-12-34-13-11-31)29-18-6-3-5-17(15-18)24(25,26)27/h3-9,14-16H,10-13H2,1-2H3,(H,28,32)(H,29,33)/t35-/m1/s1.
What are the key properties of N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide?
N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 98114850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).