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

C28H33F3N4O2 — CID 131981553

IUPAC(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCc3ccc(OCCC)cc3)c(C(F)(F)F)c2)=CCCO1
InChIInChI=1S/C28H33F3N4O2/c1-2-16-36-22-13-8-19(9-14-22)7-10-20-11-12-21(18-23(20)28(29,30)31)24-5-4-17-37-26(34-24)25-6-3-15-35(25)27(32)33/h5,8-9,11-14,18,25H,2-4,6-7,10,15-17H2,1H3,(H3,32,33)/t25-/m0/s1
InChIKeyNUWKMWMVYCLSDO-VWLOTQADSA-N
MW514.59 g/mol
LogP5.80
Rot. Bonds8

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

(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981553) has the molecular formula C28H33F3N4O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is (2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
PubChem CID131981553
Molecular FormulaC28H33F3N4O2
Molecular Weight514.59 g/mol
Exact Mass514.26
IUPAC Name(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCc3ccc(OCCC)cc3)c(C(F)(F)F)c2)=CCCO1
InChIInChI=1S/C28H33F3N4O2/c1-2-16-36-22-13-8-19(9-14-22)7-10-20-11-12-21(18-23(20)28(29,30)31)24-5-4-17-37-26(34-24)25-6-3-15-35(25)27(32)33/h5,8-9,11-14,18,25H,2-4,6-7,10,15-17H2,1H3,(H3,32,33)/t25-/m0/s1
InChIKeyNUWKMWMVYCLSDO-VWLOTQADSA-N
XLogP5.80
TPSA83.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.80
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-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide (CID 131981553) is (2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCc3ccc(OCCC)cc3)c(C(F)(F)F)c2)=CCCO1.
What is the InChIKey of (2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is NUWKMWMVYCLSDO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33F3N4O2/c1-2-16-36-22-13-8-19(9-14-22)7-10-20-11-12-21(18-23(20)28(29,30)31)24-5-4-17-37-26(34-24)25-6-3-15-35(25)27(32)33/h5,8-9,11-14,18,25H,2-4,6-7,10,15-17H2,1H3,(H3,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 514.59 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-[2-(4-propoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).