N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide

C18H19F6N3O3 — CID 10225184

IUPACN-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide
SMILESN#CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H19F6N3O3/c19-17(20,21)16(29,18(22,23)24)13-3-5-14(6-4-13)27(8-2-1-7-25)15(28)26-9-11-30-12-10-26/h3-6,29H,1-2,8-12H2
InChIKeyFAQCMYJKNPYTFV-UHFFFAOYSA-N
MW439.36 g/mol
LogP3.56
Rot. Bonds5

About N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide

N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide (PubChem CID 10225184) has the molecular formula C18H19F6N3O3 and a molecular weight of 439.36 g/mol. Its IUPAC name is N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide
PubChem CID10225184
Molecular FormulaC18H19F6N3O3
Molecular Weight439.36 g/mol
Exact Mass439.13
IUPAC NameN-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide
SMILESN#CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H19F6N3O3/c19-17(20,21)16(29,18(22,23)24)13-3-5-14(6-4-13)27(8-2-1-7-25)15(28)26-9-11-30-12-10-26/h3-6,29H,1-2,8-12H2
InChIKeyFAQCMYJKNPYTFV-UHFFFAOYSA-N
XLogP3.56
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-hexylmorpholine-4-carboxamide
CID 10161428
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-pentylmorpholine-4-carboxamide
CID 10181847
5-((Morpholine-4-carbonyl)-(4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl)amino)pentanoic acid methyl ester
CID 10206413
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-propylmorpholine-4-carboxamide
CID 10273201
N-butyl-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)morpholine-4-carboxamide
CID 10274153
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-phenethylmorpholine-4-carboxamide
CID 10277212
5-{(Morpholine-4-carbonyl)-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid
CID 10299006
3-{(Morpholine-4-carbonyl)-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}propionic acid
CID 11626431
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylmorpholine-4-carboxamide
CID 11661015
N-(4-Cyanobutyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 11711262
4-{(Morpholine-4-carbonyl)-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}butyric acid methyl ester
CID 11525705
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2-hydroxyethyl)morpholine-4-carboxamide
CID 11546160

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide?
The IUPAC name of N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide (CID 10225184) is N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide is N#CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide?
The InChIKey is FAQCMYJKNPYTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N3O3/c19-17(20,21)16(29,18(22,23)24)13-3-5-14(6-4-13)27(8-2-1-7-25)15(28)26-9-11-30-12-10-26/h3-6,29H,1-2,8-12H2.
What are the key properties of N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide?
N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide has a molecular weight of 439.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 10225184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).