(2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one

C27H34ClFN2O2S — CID 130459430

IUPAC(2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one
SMILESCc1ccc(C[C@@]2(C)OC[C@@H](c3ccc(Cl)c(F)c3)N(C(CSC(C)(C)C)C3CC3)C2=O)nc1
InChIInChI=1S/C27H34ClFN2O2S/c1-17-6-10-20(30-14-17)13-27(5)25(32)31(24(18-7-8-18)16-34-26(2,3)4)23(15-33-27)19-9-11-21(28)22(29)12-19/h6,9-12,14,18,23-24H,7-8,13,15-16H2,1-5H3/t23-,24?,27+/m0/s1
InChIKeyJUQJEQHIVOZDMY-WCKZZDGJSA-N
MW505.10 g/mol
LogP6.39
Rot. Bonds7

About (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one

(2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one (PubChem CID 130459430) has the molecular formula C27H34ClFN2O2S and a molecular weight of 505.10 g/mol. Its IUPAC name is (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one.

Molecular Properties

Compound Name(2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one
PubChem CID130459430
Molecular FormulaC27H34ClFN2O2S
Molecular Weight505.10 g/mol
Exact Mass504.20
IUPAC Name(2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one
SMILESCc1ccc(C[C@@]2(C)OC[C@@H](c3ccc(Cl)c(F)c3)N(C(CSC(C)(C)C)C3CC3)C2=O)nc1
InChIInChI=1S/C27H34ClFN2O2S/c1-17-6-10-20(30-14-17)13-27(5)25(32)31(24(18-7-8-18)16-34-26(2,3)4)23(15-33-27)19-9-11-21(28)22(29)12-19/h6,9-12,14,18,23-24H,7-8,13,15-16H2,1-5H3/t23-,24?,27+/m0/s1
InChIKeyJUQJEQHIVOZDMY-WCKZZDGJSA-N
XLogP6.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.10
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one?
The IUPAC name of (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one (CID 130459430) is (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one.
What is the SMILES notation for (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one?
The canonical SMILES for (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one is Cc1ccc(C[C@@]2(C)OC[C@@H](c3ccc(Cl)c(F)c3)N(C(CSC(C)(C)C)C3CC3)C2=O)nc1.
What is the InChIKey of (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one?
The InChIKey is JUQJEQHIVOZDMY-WCKZZDGJSA-N. The full InChI is InChI=1S/C27H34ClFN2O2S/c1-17-6-10-20(30-14-17)13-27(5)25(32)31(24(18-7-8-18)16-34-26(2,3)4)23(15-33-27)19-9-11-21(28)22(29)12-19/h6,9-12,14,18,23-24H,7-8,13,15-16H2,1-5H3/t23-,24?,27+/m0/s1.
What are the key properties of (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one?
(2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one has a molecular weight of 505.10 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-2-methyl-2-[(5-methyl-2-pyridinyl)methyl]morpholin-3-one is sourced from PubChem (CID 130459430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).