(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate

C23H26ClF3N4O4 — CID 170308599

IUPAC(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate
SMILESCn1cc(C2CCC(N3C[C@H](C(=O)OC(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C23H26ClF3N4O4/c1-30-11-19(28-29-30)15-4-8-17(9-5-15)31-12-20(21(32)35-22(33)23(25,26)27)34-13-18(31)10-14-2-6-16(24)7-3-14/h2-3,6-7,11,15,17-18,20H,4-5,8-10,12-13H2,1H3/t15?,17?,18-,20+/m0/s1
InChIKeyLNUJSYGNOGRVIZ-CCWWBTDTSA-N
MW514.93 g/mol
LogP3.44
Rot. Bonds5

About (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate

(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate (PubChem CID 170308599) has the molecular formula C23H26ClF3N4O4 and a molecular weight of 514.93 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate
PubChem CID170308599
Molecular FormulaC23H26ClF3N4O4
Molecular Weight514.93 g/mol
Exact Mass514.16
IUPAC Name(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate
SMILESCn1cc(C2CCC(N3C[C@H](C(=O)OC(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C23H26ClF3N4O4/c1-30-11-19(28-29-30)15-4-8-17(9-5-15)31-12-20(21(32)35-22(33)23(25,26)27)34-13-18(31)10-14-2-6-16(24)7-3-14/h2-3,6-7,11,15,17-18,20H,4-5,8-10,12-13H2,1H3/t15?,17?,18-,20+/m0/s1
InChIKeyLNUJSYGNOGRVIZ-CCWWBTDTSA-N
XLogP3.44
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate (CID 170308599) is (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate is Cn1cc(C2CCC(N3C[C@H](C(=O)OC(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate?
The InChIKey is LNUJSYGNOGRVIZ-CCWWBTDTSA-N. The full InChI is InChI=1S/C23H26ClF3N4O4/c1-30-11-19(28-29-30)15-4-8-17(9-5-15)31-12-20(21(32)35-22(33)23(25,26)27)34-13-18(31)10-14-2-6-16(24)7-3-14/h2-3,6-7,11,15,17-18,20H,4-5,8-10,12-13H2,1H3/t15?,17?,18-,20+/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate?
(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate has a molecular weight of 514.93 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methyltriazol-4-yl)cyclohexyl]morpholine-2-carboxylate is sourced from PubChem (CID 170308599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).