(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide

C17H14ClF3N2O3S — CID 97105068

IUPAC(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1COCC(=O)N1Cc1cccs1
InChIInChI=1S/C17H14ClF3N2O3S/c18-12-4-3-10(17(19,20)21)6-13(12)22-16(25)14-8-26-9-15(24)23(14)7-11-2-1-5-27-11/h1-6,14H,7-9H2,(H,22,25)/t14-/m0/s1
InChIKeyDCESAJFFQVSKRL-AWEZNQCLSA-N
MW418.82 g/mol
LogP3.79
Rot. Bonds4

About (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide

(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide (PubChem CID 97105068) has the molecular formula C17H14ClF3N2O3S and a molecular weight of 418.82 g/mol. Its IUPAC name is (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
PubChem CID97105068
Molecular FormulaC17H14ClF3N2O3S
Molecular Weight418.82 g/mol
Exact Mass418.04
IUPAC Name(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1COCC(=O)N1Cc1cccs1
InChIInChI=1S/C17H14ClF3N2O3S/c18-12-4-3-10(17(19,20)21)6-13(12)22-16(25)14-8-26-9-15(24)23(14)7-11-2-1-5-27-11/h1-6,14H,7-9H2,(H,22,25)/t14-/m0/s1
InChIKeyDCESAJFFQVSKRL-AWEZNQCLSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
CID 97105071
N-(2-carbamoylphenyl)-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
CID 71801184
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110424566
4-benzyl-5-oxo-N-(2-thiophen-2-ylethyl)morpholine-3-carboxamide
CID 56766014
5-oxo-N-(4-phenylbutan-2-yl)-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
CID 71801175
(3R)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
CID 97040862
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965256
4-benzyl-N-(5-chloro-2-hydroxyphenyl)-5-oxomorpholine-3-carboxamide
CID 56765990
5-(2,3-dihydroindole-1-carbonyl)-4-(thiophen-2-ylmethyl)morpholin-3-one
CID 71801176
N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
CID 71801174
(3S)-4-benzyl-N-(5-methyl-1H-pyrazol-4-yl)-5-oxomorpholine-3-carboxamide
CID 97066023
(3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40917108

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide (CID 97105068) is (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1COCC(=O)N1Cc1cccs1.
What is the InChIKey of (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
The InChIKey is DCESAJFFQVSKRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3S/c18-12-4-3-10(17(19,20)21)6-13(12)22-16(25)14-8-26-9-15(24)23(14)7-11-2-1-5-27-11/h1-6,14H,7-9H2,(H,22,25)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide?
(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide has a molecular weight of 418.82 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide is sourced from PubChem (CID 97105068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).