N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide

C26H32F3N3O5S — CID 155924166

IUPACN-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N3O5S/c27-26(28,29)20-6-10-22(11-7-20)38(35,36)32(21-8-9-21)17-24(33)23(16-19-4-2-1-3-5-19)30-25(34)18-31-12-14-37-15-13-31/h1-7,10-11,21,23-24,33H,8-9,12-18H2,(H,30,34)/t23-,24+/m0/s1
InChIKeyKEQIVVWBTUGLNI-BJKOFHAPSA-N
MW555.62 g/mol
LogP2.28
Rot. Bonds11

About N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide

N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide (PubChem CID 155924166) has the molecular formula C26H32F3N3O5S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide
PubChem CID155924166
Molecular FormulaC26H32F3N3O5S
Molecular Weight555.62 g/mol
Exact Mass555.20
IUPAC NameN-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N3O5S/c27-26(28,29)20-6-10-22(11-7-20)38(35,36)32(21-8-9-21)17-24(33)23(16-19-4-2-1-3-5-19)30-25(34)18-31-12-14-37-15-13-31/h1-7,10-11,21,23-24,33H,8-9,12-18H2,(H,30,34)/t23-,24+/m0/s1
InChIKeyKEQIVVWBTUGLNI-BJKOFHAPSA-N
XLogP2.28
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide (CID 155924166) is N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide?
The InChIKey is KEQIVVWBTUGLNI-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H32F3N3O5S/c27-26(28,29)20-6-10-22(11-7-20)38(35,36)32(21-8-9-21)17-24(33)23(16-19-4-2-1-3-5-19)30-25(34)18-31-12-14-37-15-13-31/h1-7,10-11,21,23-24,33H,8-9,12-18H2,(H,30,34)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide?
N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide has a molecular weight of 555.62 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 155924166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).