(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide

C24H33ClN4O2 — CID 169321127

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C2CCC(c3cc(C)n(C)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C24H33ClN4O2/c1-16-12-22(27-28(16)3)18-6-10-20(11-7-18)29-14-23(24(30)26-2)31-15-21(29)13-17-4-8-19(25)9-5-17/h4-5,8-9,12,18,20-21,23H,6-7,10-11,13-15H2,1-3H3,(H,26,30)/t18?,20?,21-,23+/m0/s1
InChIKeyDXBXQDZUYYQMDJ-ZVEIZMFXSA-N
MW445.01 g/mol
LogP3.47
Rot. Bonds5

About (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide (PubChem CID 169321127) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
PubChem CID169321127
Molecular FormulaC24H33ClN4O2
Molecular Weight445.01 g/mol
Exact Mass444.23
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C2CCC(c3cc(C)n(C)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C24H33ClN4O2/c1-16-12-22(27-28(16)3)18-6-10-20(11-7-18)29-14-23(24(30)26-2)31-15-21(29)13-17-4-8-19(25)9-5-17/h4-5,8-9,12,18,20-21,23H,6-7,10-11,13-15H2,1-3H3,(H,26,30)/t18?,20?,21-,23+/m0/s1
InChIKeyDXBXQDZUYYQMDJ-ZVEIZMFXSA-N
XLogP3.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide (CID 169321127) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide is CNC(=O)[C@H]1CN(C2CCC(c3cc(C)n(C)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide?
The InChIKey is DXBXQDZUYYQMDJ-ZVEIZMFXSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-16-12-22(27-28(16)3)18-6-10-20(11-7-18)29-14-23(24(30)26-2)31-15-21(29)13-17-4-8-19(25)9-5-17/h4-5,8-9,12,18,20-21,23H,6-7,10-11,13-15H2,1-3H3,(H,26,30)/t18?,20?,21-,23+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide?
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide has a molecular weight of 445.01 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide is sourced from PubChem (CID 169321127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).