(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid

C27H37ClF3N3O5S — CID 170308591

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCC(C)n1ccc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36ClN3O3S.C2HF3O2/c1-18(2)29-13-12-25(27-29)20-6-10-22(11-7-20)28-15-24(17-33(3,30)31)32-16-23(28)14-19-4-8-21(26)9-5-19;3-2(4,5)1(6)7/h4-5,8-9,12-13,18,20,22-24H,6-7,10-11,14-17H2,1-3H3;(H,6,7)/t20?,22?,23-,24+;/m0./s1
InChIKeyFGZMISWZNUMBJU-DGEDSRRFSA-N
MW608.12 g/mol
LogP5.13
Rot. Bonds7

About (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 170308591) has the molecular formula C27H37ClF3N3O5S and a molecular weight of 608.12 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID170308591
Molecular FormulaC27H37ClF3N3O5S
Molecular Weight608.12 g/mol
Exact Mass607.21
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCC(C)n1ccc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36ClN3O3S.C2HF3O2/c1-18(2)29-13-12-25(27-29)20-6-10-22(11-7-20)28-15-24(17-33(3,30)31)32-16-23(28)14-19-4-8-21(26)9-5-19;3-2(4,5)1(6)7/h4-5,8-9,12-13,18,20,22-24H,6-7,10-11,14-17H2,1-3H3;(H,6,7)/t20?,22?,23-,24+;/m0./s1
InChIKeyFGZMISWZNUMBJU-DGEDSRRFSA-N
XLogP5.13
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.12
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid (CID 170308591) is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid is CC(C)n1ccc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is FGZMISWZNUMBJU-DGEDSRRFSA-N. The full InChI is InChI=1S/C25H36ClN3O3S.C2HF3O2/c1-18(2)29-13-12-25(27-29)20-6-10-22(11-7-20)28-15-24(17-33(3,30)31)32-16-23(28)14-19-4-8-21(26)9-5-19;3-2(4,5)1(6)7/h4-5,8-9,12-13,18,20,22-24H,6-7,10-11,14-17H2,1-3H3;(H,6,7)/t20?,22?,23-,24+;/m0./s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid?
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 608.12 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).