(2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid

C27H35ClF3N5O5 — CID 170308644

IUPAC(2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NNC(=O)[C@H]1CN(C2CCC(c3cc(C)n(C)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34ClN5O3.C2HF3O2/c1-16-12-23(29-30(16)3)19-6-10-21(11-7-19)31-14-24(25(33)28-27-17(2)32)34-15-22(31)13-18-4-8-20(26)9-5-18;3-2(4,5)1(6)7/h4-5,8-9,12,19,21-22,24H,6-7,10-11,13-15H2,1-3H3,(H,27,32)(H,28,33);(H,6,7)/t19?,21?,22-,24+;/m0./s1
InChIKeyMMGSFTFPZNKNBL-FXHZXLKNSA-N
MW602.05 g/mol
LogP3.52
Rot. Bonds5

About (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid

(2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 170308644) has the molecular formula C27H35ClF3N5O5 and a molecular weight of 602.05 g/mol. Its IUPAC name is (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid
PubChem CID170308644
Molecular FormulaC27H35ClF3N5O5
Molecular Weight602.05 g/mol
Exact Mass601.23
IUPAC Name(2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NNC(=O)[C@H]1CN(C2CCC(c3cc(C)n(C)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34ClN5O3.C2HF3O2/c1-16-12-23(29-30(16)3)19-6-10-21(11-7-19)31-14-24(25(33)28-27-17(2)32)34-15-22(31)13-18-4-8-20(26)9-5-18;3-2(4,5)1(6)7/h4-5,8-9,12,19,21-22,24H,6-7,10-11,13-15H2,1-3H3,(H,27,32)(H,28,33);(H,6,7)/t19?,21?,22-,24+;/m0./s1
InChIKeyMMGSFTFPZNKNBL-FXHZXLKNSA-N
XLogP3.52
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.05
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid (CID 170308644) is (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid is CC(=O)NNC(=O)[C@H]1CN(C2CCC(c3cc(C)n(C)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is MMGSFTFPZNKNBL-FXHZXLKNSA-N. The full InChI is InChI=1S/C25H34ClN5O3.C2HF3O2/c1-16-12-23(29-30(16)3)19-6-10-21(11-7-19)31-14-24(25(33)28-27-17(2)32)34-15-22(31)13-18-4-8-20(26)9-5-18;3-2(4,5)1(6)7/h4-5,8-9,12,19,21-22,24H,6-7,10-11,13-15H2,1-3H3,(H,27,32)(H,28,33);(H,6,7)/t19?,21?,22-,24+;/m0./s1.
What are the key properties of (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid?
(2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 602.05 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N'-acetyl-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).