(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide

C27H26F6N4O2 — CID 131981548

IUPAC(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(OC/C=C/c3ccccc3C(F)(F)F)c(C(F)(F)F)c2)=CCCO1
InChIInChI=1S/C27H26F6N4O2/c28-26(29,30)19-8-2-1-6-17(19)7-4-14-38-23-12-11-18(16-20(23)27(31,32)33)21-9-5-15-39-24(36-21)22-10-3-13-37(22)25(34)35/h1-2,4,6-9,11-12,16,22H,3,5,10,13-15H2,(H3,34,35)/b7-4+/t22-/m0/s1
InChIKeyPLOHHLQBUIIMLI-SNXGKTBFSA-N
MW552.52 g/mol
LogP6.33
Rot. Bonds6

About (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide

(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981548) has the molecular formula C27H26F6N4O2 and a molecular weight of 552.52 g/mol. Its IUPAC name is (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
PubChem CID131981548
Molecular FormulaC27H26F6N4O2
Molecular Weight552.52 g/mol
Exact Mass552.20
IUPAC Name(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(OC/C=C/c3ccccc3C(F)(F)F)c(C(F)(F)F)c2)=CCCO1
InChIInChI=1S/C27H26F6N4O2/c28-26(29,30)19-8-2-1-6-17(19)7-4-14-38-23-12-11-18(16-20(23)27(31,32)33)21-9-5-15-39-24(36-21)22-10-3-13-37(22)25(34)35/h1-2,4,6-9,11-12,16,22H,3,5,10,13-15H2,(H3,34,35)/b7-4+/t22-/m0/s1
InChIKeyPLOHHLQBUIIMLI-SNXGKTBFSA-N
XLogP6.33
TPSA83.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide (CID 131981548) is (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(OC/C=C/c3ccccc3C(F)(F)F)c(C(F)(F)F)c2)=CCCO1.
What is the InChIKey of (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is PLOHHLQBUIIMLI-SNXGKTBFSA-N. The full InChI is InChI=1S/C27H26F6N4O2/c28-26(29,30)19-8-2-1-6-17(19)7-4-14-38-23-12-11-18(16-20(23)27(31,32)33)21-9-5-15-39-24(36-21)22-10-3-13-37(22)25(34)35/h1-2,4,6-9,11-12,16,22H,3,5,10,13-15H2,(H3,34,35)/b7-4+/t22-/m0/s1.
What are the key properties of (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 552.52 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).