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

C25H30F3N3O5S — CID 155925403

IUPACN-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCOCC1
InChIInChI=1S/C25H30F3N3O5S/c26-25(27,28)19-6-10-21(11-7-19)37(34,35)31(20-8-9-20)17-23(32)22(16-18-4-2-1-3-5-18)29-24(33)30-12-14-36-15-13-30/h1-7,10-11,20,22-23,32H,8-9,12-17H2,(H,29,33)/t22-,23+/m0/s1
InChIKeyLJZOEJSCPNVZMZ-XZOQPEGZSA-N
MW541.59 g/mol
LogP2.87
Rot. Bonds9

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

N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide (PubChem CID 155925403) has the molecular formula C25H30F3N3O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide
PubChem CID155925403
Molecular FormulaC25H30F3N3O5S
Molecular Weight541.59 g/mol
Exact Mass541.19
IUPAC NameN-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCOCC1
InChIInChI=1S/C25H30F3N3O5S/c26-25(27,28)19-6-10-21(11-7-19)37(34,35)31(20-8-9-20)17-23(32)22(16-18-4-2-1-3-5-18)29-24(33)30-12-14-36-15-13-30/h1-7,10-11,20,22-23,32H,8-9,12-17H2,(H,29,33)/t22-,23+/m0/s1
InChIKeyLJZOEJSCPNVZMZ-XZOQPEGZSA-N
XLogP2.87
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]morpholine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide (CID 155925403) is N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCOCC1.
What is the InChIKey of N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide?
The InChIKey is LJZOEJSCPNVZMZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H30F3N3O5S/c26-25(27,28)19-6-10-21(11-7-19)37(34,35)31(20-8-9-20)17-23(32)22(16-18-4-2-1-3-5-18)29-24(33)30-12-14-36-15-13-30/h1-7,10-11,20,22-23,32H,8-9,12-17H2,(H,29,33)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide?
N-[(2S,3R)-4-[cyclopropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]morpholine-4-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]morpholine-4-carboxamide is sourced from PubChem (CID 155925403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).