(2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide

C27H40F3N3O6S — CID 11157632

IUPAC(2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCS(=O)(=O)CC[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C27H40F3N3O6S/c1-40(36,37)16-11-23(19-31-22-7-9-24(10-8-22)39-27(28,29)30)32-26(35)21(17-20-5-3-2-4-6-20)18-25(34)33-12-14-38-15-13-33/h7-10,20-21,23,31H,2-6,11-19H2,1H3,(H,32,35)/t21-,23-/m1/s1
InChIKeyBVNIEHLGKBDVDH-FYYLOGMGSA-N
MW591.69 g/mol
LogP3.75
Rot. Bonds13

About (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide

(2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 11157632) has the molecular formula C27H40F3N3O6S and a molecular weight of 591.69 g/mol. Its IUPAC name is (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
PubChem CID11157632
Molecular FormulaC27H40F3N3O6S
Molecular Weight591.69 g/mol
Exact Mass591.26
IUPAC Name(2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
SMILESCS(=O)(=O)CC[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C27H40F3N3O6S/c1-40(36,37)16-11-23(19-31-22-7-9-24(10-8-22)39-27(28,29)30)32-26(35)21(17-20-5-3-2-4-6-20)18-25(34)33-12-14-38-15-13-33/h7-10,20-21,23,31H,2-6,11-19H2,1H3,(H,32,35)/t21-,23-/m1/s1
InChIKeyBVNIEHLGKBDVDH-FYYLOGMGSA-N
XLogP3.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (CID 11157632) is (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is CS(=O)(=O)CC[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1.
What is the InChIKey of (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is BVNIEHLGKBDVDH-FYYLOGMGSA-N. The full InChI is InChI=1S/C27H40F3N3O6S/c1-40(36,37)16-11-23(19-31-22-7-9-24(10-8-22)39-27(28,29)30)32-26(35)21(17-20-5-3-2-4-6-20)18-25(34)33-12-14-38-15-13-33/h7-10,20-21,23,31H,2-6,11-19H2,1H3,(H,32,35)/t21-,23-/m1/s1.
What are the key properties of (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
(2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 591.69 g/mol, XLogP of 3.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclohexylmethyl)-N-[(2R)-4-methylsulfonyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 11157632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).