N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate

C24H27Cl2F3N2O4 — CID 160951026

IUPACN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate
SMILESC[C@@H](NC(=O)C1C[NH+](C)CCO1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H26Cl2N2O2.C2HF3O2/c1-15(25-22(27)21-14-26(2)11-12-28-21)20(17-5-9-19(24)10-6-17)13-16-3-7-18(23)8-4-16;3-2(4,5)1(6)7/h3-10,15,20-21H,11-14H2,1-2H3,(H,25,27);(H,6,7)/t15-,20+,21?;/m1./s1
InChIKeyWAMALRYPTGJIBL-MHSFJZPTSA-N
MW535.39 g/mol
LogP2.04
Rot. Bonds6

About N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate

N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 160951026) has the molecular formula C24H27Cl2F3N2O4 and a molecular weight of 535.39 g/mol. Its IUPAC name is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID160951026
Molecular FormulaC24H27Cl2F3N2O4
Molecular Weight535.39 g/mol
Exact Mass534.13
IUPAC NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate
SMILESC[C@@H](NC(=O)C1C[NH+](C)CCO1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H26Cl2N2O2.C2HF3O2/c1-15(25-22(27)21-14-26(2)11-12-28-21)20(17-5-9-19(24)10-6-17)13-16-3-7-18(23)8-4-16;3-2(4,5)1(6)7/h3-10,15,20-21H,11-14H2,1-2H3,(H,25,27);(H,6,7)/t15-,20+,21?;/m1./s1
InChIKeyWAMALRYPTGJIBL-MHSFJZPTSA-N
XLogP2.04
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 160834446
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-2-oxoimidazolidine-4-carboxamide
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N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
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N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
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1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate (CID 160951026) is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate is C[C@@H](NC(=O)C1C[NH+](C)CCO1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is WAMALRYPTGJIBL-MHSFJZPTSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2.C2HF3O2/c1-15(25-22(27)21-14-26(2)11-12-28-21)20(17-5-9-19(24)10-6-17)13-16-3-7-18(23)8-4-16;3-2(4,5)1(6)7/h3-10,15,20-21H,11-14H2,1-2H3,(H,25,27);(H,6,7)/t15-,20+,21?;/m1./s1.
What are the key properties of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate?
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 535.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 160951026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).