(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid

C22H27ClFN3O3 — CID 169320981

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid
SMILESCn1nc(C2CCC(N3C[C@H](C(=O)O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C22H27ClFN3O3/c1-26-21(24)11-19(25-26)15-4-8-17(9-5-15)27-12-20(22(28)29)30-13-18(27)10-14-2-6-16(23)7-3-14/h2-3,6-7,11,15,17-18,20H,4-5,8-10,12-13H2,1H3,(H,28,29)/t15?,17?,18-,20+/m0/s1
InChIKeyIJMXCWFIJWGUCC-CCWWBTDTSA-N
MW435.93 g/mol
LogP3.64
Rot. Bonds5

About (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid (PubChem CID 169320981) has the molecular formula C22H27ClFN3O3 and a molecular weight of 435.93 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid
PubChem CID169320981
Molecular FormulaC22H27ClFN3O3
Molecular Weight435.93 g/mol
Exact Mass435.17
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid
SMILESCn1nc(C2CCC(N3C[C@H](C(=O)O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C22H27ClFN3O3/c1-26-21(24)11-19(25-26)15-4-8-17(9-5-15)27-12-20(22(28)29)30-13-18(27)10-14-2-6-16(23)7-3-14/h2-3,6-7,11,15,17-18,20H,4-5,8-10,12-13H2,1H3,(H,28,29)/t15?,17?,18-,20+/m0/s1
InChIKeyIJMXCWFIJWGUCC-CCWWBTDTSA-N
XLogP3.64
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
CID 169321127
methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 170359132
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 170308675
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
CID 170308659
methyl (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 169321114
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
CID 170308623
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
CID 169320989
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(5-methyl-1H-pyrazol-3-yl)morpholine;hydrochloride
CID 170308634
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 170308601
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320923
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320974
[(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-1-yl] 2,2,2-trifluoroacetate
CID 170308600

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid (CID 169320981) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid is Cn1nc(C2CCC(N3C[C@H](C(=O)O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1F.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid?
The InChIKey is IJMXCWFIJWGUCC-CCWWBTDTSA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-26-21(24)11-19(25-26)15-4-8-17(9-5-15)27-12-20(22(28)29)30-13-18(27)10-14-2-6-16(23)7-3-14/h2-3,6-7,11,15,17-18,20H,4-5,8-10,12-13H2,1H3,(H,28,29)/t15?,17?,18-,20+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid?
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid has a molecular weight of 435.93 g/mol, XLogP of 3.64, 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-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 169320981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).