methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate

C26H32F3N5O4 — CID 118313823

IUPACmethyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate
SMILESCOC(=O)NC/C=C/c1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(19-10-11-19)17(2)22-13-21(5-4-12-31-25(36)37-3)34(32-22)20-8-6-18(7-9-20)26(27,28)29/h4-9,13,16-17,19,23,30H,10-12,14-15H2,1-3H3,(H,31,36)/b5-4+/t16-,17-,23-/m1/s1
InChIKeyQQIMLIYSGQIJCC-PBKXPZOCSA-N
MW535.57 g/mol
LogP3.69
Rot. Bonds8

About methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate

methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate (PubChem CID 118313823) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate
PubChem CID118313823
Molecular FormulaC26H32F3N5O4
Molecular Weight535.57 g/mol
Exact Mass535.24
IUPAC Namemethyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate
SMILESCOC(=O)NC/C=C/c1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H32F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(19-10-11-19)17(2)22-13-21(5-4-12-31-25(36)37-3)34(32-22)20-8-6-18(7-9-20)26(27,28)29/h4-9,13,16-17,19,23,30H,10-12,14-15H2,1-3H3,(H,31,36)/b5-4+/t16-,17-,23-/m1/s1
InChIKeyQQIMLIYSGQIJCC-PBKXPZOCSA-N
XLogP3.69
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate?
The IUPAC name of methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate (CID 118313823) is methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate.
What is the SMILES notation for methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate?
The canonical SMILES for methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate is COC(=O)NC/C=C/c1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C)O2)C2CC2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate?
The InChIKey is QQIMLIYSGQIJCC-PBKXPZOCSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-16-14-30-15-23(38-16)24(35)33(19-10-11-19)17(2)22-13-21(5-4-12-31-25(36)37-3)34(32-22)20-8-6-18(7-9-20)26(27,28)29/h4-9,13,16-17,19,23,30H,10-12,14-15H2,1-3H3,(H,31,36)/b5-4+/t16-,17-,23-/m1/s1.
What are the key properties of methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate?
methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate has a molecular weight of 535.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-3-[3-[(1R)-1-[cyclopropyl-[(2R,6R)-6-methylmorpholine-2-carbonyl]amino]ethyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 118313823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).